GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Daptomycin -3 Lipo-glyco-peptides - Daptomycin -3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500274 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C72H98N17O26 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5689.78896057 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5689.7889606 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 56.5652 | -14.9645 | 7.7776 | 59.0259 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1227.1726 | -1151.7713 | -797.2571 | 31.1466 | 42.4284 | -181.7598 |
Report data
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