GENERAL INFO
| Title: | /AB-DB Polymyxin - Soralimixin +5 Polymyxin - Soralimixin +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500378 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C48H85Cl2N16O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4653.24159180 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4653.2415918 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.6692 | -16.2641 | 21.3037 | 27.6197 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 171.0044 | -247.1055 | -146.6955 | 26.0094 | 45.0240 | -61.6597 |
Report data
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