Molecule Type | heteromolecule |
Residue Name (RNME) | _I0L |
Formula | C7H8 |
IUPAC InChI Key | YXFVVABEGXRONW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 |
IUPAC Name | methylbenzene |
Common Name | Toluene |
Canonical SMILES (Daylight) | Cc1ccccc1 |
Number of atoms | 15 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 21 |
ChemSpider ID | 1108 |
ChEMBL ID | 9113 |
PDB hetId | MBN |
Visibility | Public |
Molecule Tags | ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. phenyl Shivakumar et al. |
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OFraMP_ID: 4
OFraMP_hash: d7d86
Total charge: -0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142
OFraMP_ID: 11
OFraMP_hash: d7d86
Total charge: -0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142
OFraMP_ID: 15
OFraMP_hash: d7d86
Total charge: 0.0
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142
OFraMP_ID: 23
OFraMP_hash: d7d86
Total charge: 0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142
OFraMP_ID: 36
OFraMP_hash: d7d86
Total charge: -0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142
Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 10 days, 14:24:47 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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Status | Completed |
TI Solvent | ATB3.0 hexane |
Result | -19.1 +/- 0.7 kJ.mol-1 |
Experimental Solvent | hexane |
Experimental Value | -20.2 +/- 0.8 kJ.mol-1 |
ATB Version | 3.0 |
Completion Date | 2018-10-12 |
Access to this feature is currently restricted
Status | Completed |
TI Solvent | SPC water |
Result | -1.2 +/- 0.5 kJ.mol-1 |
Experimental Solvent | water |
Experimental Value | -3.8 +/- 0.8 kJ.mol-1 |
ATB Version | 3.0 |
Completion Date | 2018-10-12 |
Access to this feature is currently restricted