GENERAL INFO
| Title: | validamycin_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400698 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H35NO13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C23 | 1.381754 |
| O1 | C17 | 1.428987 |
| O2 | C19 | 1.401981 |
| O2 | H52 | 0.963219 |
| O3 | C20 | 1.402434 |
| O3 | H53 | 0.967744 |
| O4 | C23 | 1.392450 |
| O4 | C30 | 1.416527 |
| O5 | H57 | 0.961017 |
| O5 | C22 | 1.400035 |
| O6 | C24 | 1.401968 |
| O6 | H60 | 0.970299 |
| O7 | C25 | 1.409177 |
| O7 | H63 | 0.962163 |
| O8 | C26 | 1.404360 |
| O8 | H64 | 0.962867 |
| O9 | H65 | 0.962403 |
| O9 | C27 | 1.403549 |
| O10 | C29 | 1.403622 |
| O10 | H66 | 0.969793 |
| O11 | C31 | 1.414691 |
| O11 | H67 | 0.962318 |
| O12 | C33 | 1.398221 |
| O12 | H68 | 0.964511 |
| O13 | C34 | 1.416122 |
| O13 | H69 | 0.966724 |
| N14 | H42 | 1.008790 |
| N14 | C15 | 1.454345 |
| N14 | C21 | 1.462017 |
| C15 | H35 | 1.095285 |
| C15 | C19 | 1.531253 |
| C15 | C18 | 1.529719 |
| C16 | C22 | 1.534518 |
| C16 | C17 | 1.535095 |
| C16 | C18 | 1.535709 |
| C16 | H36 | 1.097536 |
| C17 | H37 | 1.096543 |
| C17 | C20 | 1.533222 |
| C18 | H38 | 1.094838 |
| C18 | H39 | 1.092136 |
| C19 | H40 | 1.103795 |
| C19 | C20 | 1.518327 |
| C20 | H41 | 1.098150 |
| C21 | C24 | 1.536735 |
| C21 | H43 | 1.089798 |
| C21 | C28 | 1.503129 |
| C22 | H44 | 1.101019 |
| C22 | H45 | 1.092365 |
| C23 | H46 | 1.103718 |
| C23 | C25 | 1.522335 |
| C24 | H47 | 1.096278 |
| C24 | C26 | 1.523200 |
| C25 | H48 | 1.099473 |
| C25 | C27 | 1.522309 |
| C26 | C31 | 1.514875 |
| C26 | H49 | 1.103723 |
| C27 | C29 | 1.533258 |
| C27 | H50 | 1.105294 |
| C28 | C32 | 1.333461 |
| C28 | H51 | 1.085382 |
| C29 | H54 | 1.096694 |
| C29 | C30 | 1.531326 |
| C30 | C33 | 1.517220 |
| C30 | H55 | 1.103358 |
| C31 | C32 | 1.506422 |
| C31 | H56 | 1.102725 |
| C32 | C34 | 1.505959 |
| C33 | H58 | 1.100259 |
| C33 | H59 | 1.090582 |
| C34 | H61 | 1.097841 |
| C34 | H62 | 1.091481 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.07912857 | Eh |
| Nuclear Repulsion | 4448.38202196 | Eh |
| Electronic Energy | -6264.46115053 | Eh |
| One Electron Energy | -11344.06109844 | Eh |
| Two Electron Energy | 5079.59994792 | Eh |
| Potential Energy | -3624.63139819 | Eh |
| Kinetic Energy | 1808.55226962 | Eh |
| Virial Ratio | 2.00416181 | |
| Dispersion correction | -0.050175899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.86483 | 2.47845 | -0.38638 |
| y | -3.09312 | 3.15520 | 0.06208 |
| z | -1.93643 | 2.96439 | 1.02795 |
| μ [Debye] | 2.79579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.07912857 | Eh |
| Final Single Point Energy | -1816.12930447 | |
| Nuclear Repulsion | 4448.38202196 | Eh |
| Dispersion correction | -0.050175899 | Eh |
Report data
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