GENERAL INFO
| Title: | validamycin_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400702 |
| 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 | 1.390217 |
| O1 | C17 | 1.428271 |
| O2 | C19 | 1.399400 |
| O2 | H52 | 0.963062 |
| O3 | C20 | 1.416427 |
| O3 | H53 | 0.962333 |
| O4 | C23 | 1.392216 |
| O4 | C30 | 1.410520 |
| O5 | H57 | 0.960029 |
| O5 | C22 | 1.397292 |
| O6 | H60 | 0.972658 |
| O6 | C24 | 1.401019 |
| O7 | H63 | 0.960377 |
| O7 | C25 | 1.404398 |
| O8 | H64 | 0.962669 |
| O8 | C26 | 1.406885 |
| O9 | H65 | 0.961200 |
| O9 | C27 | 1.404189 |
| O10 | C29 | 1.400532 |
| O10 | H66 | 0.961536 |
| O11 | C31 | 1.414029 |
| O11 | H67 | 0.962256 |
| O12 | C33 | 1.402843 |
| O12 | H68 | 0.969373 |
| O13 | C34 | 1.418607 |
| O13 | H69 | 0.965783 |
| N14 | H42 | 1.013411 |
| N14 | C21 | 1.461316 |
| N14 | C15 | 1.449514 |
| C15 | H35 | 1.094782 |
| C15 | C19 | 1.531976 |
| C15 | C18 | 1.527093 |
| C16 | H36 | 1.092765 |
| C16 | C22 | 1.532332 |
| C16 | C17 | 1.536822 |
| C16 | C18 | 1.530179 |
| C17 | H37 | 1.102504 |
| C17 | C20 | 1.529139 |
| C18 | H39 | 1.091830 |
| C18 | H38 | 1.096530 |
| C19 | H40 | 1.106937 |
| C19 | C20 | 1.529334 |
| C20 | H41 | 1.094525 |
| C21 | H43 | 1.092937 |
| C21 | C24 | 1.542479 |
| C21 | C28 | 1.498914 |
| C22 | H44 | 1.103963 |
| C22 | H45 | 1.093117 |
| C23 | C25 | 1.526206 |
| C23 | H46 | 1.103278 |
| C24 | H47 | 1.096908 |
| C24 | C26 | 1.523734 |
| C25 | C27 | 1.524322 |
| C25 | H48 | 1.102444 |
| C26 | C31 | 1.516168 |
| C26 | H49 | 1.102646 |
| C27 | H50 | 1.103507 |
| C27 | C29 | 1.526368 |
| C28 | C32 | 1.331169 |
| C28 | H51 | 1.083824 |
| C29 | C30 | 1.526256 |
| C29 | H54 | 1.102925 |
| C30 | H55 | 1.103892 |
| C30 | C33 | 1.518607 |
| C31 | H56 | 1.103037 |
| C31 | C32 | 1.505599 |
| C32 | C34 | 1.502772 |
| C33 | H59 | 1.094185 |
| C33 | H58 | 1.094040 |
| C34 | H62 | 1.090705 |
| C34 | H61 | 1.096247 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.07569730 | Eh |
| Nuclear Repulsion | 4380.73540444 | Eh |
| Electronic Energy | -6196.81110174 | Eh |
| One Electron Energy | -11210.25222043 | Eh |
| Two Electron Energy | 5013.44111869 | Eh |
| Potential Energy | -3624.63503784 | Eh |
| Kinetic Energy | 1808.55934054 | Eh |
| Virial Ratio | 2.00415599 | |
| Dispersion correction | -0.048638112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.06980 | 3.66427 | 0.59448 |
| y | -5.12069 | 4.11793 | -1.00276 |
| z | 0.15013 | 1.07183 | 1.22196 |
| μ [Debye] | 4.29264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.0756973 | Eh |
| Final Single Point Energy | -1816.12433541 | |
| Nuclear Repulsion | 4380.73540444 | Eh |
| Dispersion correction | -0.048638112 | Eh |
Report data
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