GENERAL INFO
| Title: | /AB-DB Fatty acid synthases inhibitors - Platensimycin -1 Fatty acid synthases inhibitors - Platensimycin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499959 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C24H26NO7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1511.64437079 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1511.6443708 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 30.3719 | -2.0406 | 6.2871 | 31.0828 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -363.4532 | -206.9133 | -197.2718 | -10.1182 | -51.9667 | -4.9900 |
Report data
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