GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Oritavancin +2 Lipo-glyco-peptides - Oritavancin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500685 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C86H99Cl3N10O26 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7220.14994907 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7220.1499491 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -42.0608 | -14.5714 | 8.3304 | 45.2861 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -777.3484 | -504.7421 | -542.1572 | 86.8832 | 97.6935 | 36.1272 |
Report data
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