GENERAL INFO
| Title: | validamycin_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400696 |
| 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 | 1.378316 |
| O1 | C17 | 1.421432 |
| O2 | H52 | 0.963932 |
| O2 | C19 | 1.409334 |
| O3 | C20 | 1.412623 |
| O3 | H53 | 0.967442 |
| O4 | C30 | 1.418591 |
| O4 | C23 | 1.413973 |
| O5 | H57 | 0.963709 |
| O5 | C22 | 1.416584 |
| O6 | H60 | 0.974201 |
| O6 | C24 | 1.407222 |
| O7 | C25 | 1.401899 |
| O7 | H63 | 0.976641 |
| O8 | H64 | 0.963860 |
| O8 | C26 | 1.409144 |
| O9 | C27 | 1.409390 |
| O9 | H65 | 0.962797 |
| O10 | H66 | 0.962587 |
| O10 | C29 | 1.407265 |
| O11 | H67 | 0.963161 |
| O11 | C31 | 1.413818 |
| O12 | H68 | 0.962633 |
| O12 | C33 | 1.407147 |
| O13 | C34 | 1.412621 |
| O13 | H69 | 0.962819 |
| N14 | C15 | 1.459190 |
| N14 | C21 | 1.463504 |
| N14 | H42 | 1.013461 |
| C15 | C19 | 1.522883 |
| C15 | H35 | 1.100215 |
| C15 | C18 | 1.525314 |
| C16 | C17 | 1.527096 |
| C16 | C22 | 1.528740 |
| C16 | C18 | 1.528795 |
| C16 | H36 | 1.095622 |
| C17 | C20 | 1.530475 |
| C17 | H37 | 1.100944 |
| C18 | H39 | 1.092593 |
| C18 | H38 | 1.095481 |
| C19 | H40 | 1.101406 |
| C19 | C20 | 1.525452 |
| C20 | H41 | 1.099394 |
| C21 | H43 | 1.094046 |
| C21 | C24 | 1.534600 |
| C21 | C28 | 1.499172 |
| C22 | H45 | 1.096983 |
| C22 | H44 | 1.092902 |
| C23 | H46 | 1.103658 |
| C23 | C25 | 1.525804 |
| C24 | H47 | 1.096370 |
| C24 | C26 | 1.524449 |
| C25 | C27 | 1.522223 |
| C25 | H48 | 1.102410 |
| C26 | H49 | 1.102903 |
| C26 | C31 | 1.520573 |
| C27 | H50 | 1.102012 |
| C27 | C29 | 1.523813 |
| C28 | H51 | 1.086264 |
| C28 | C32 | 1.332467 |
| C29 | H54 | 1.099540 |
| C29 | C30 | 1.528137 |
| C30 | C33 | 1.519258 |
| C30 | H55 | 1.101574 |
| C31 | C32 | 1.507431 |
| C31 | H56 | 1.101628 |
| C32 | C34 | 1.505719 |
| C33 | H58 | 1.090509 |
| C33 | H59 | 1.098182 |
| C34 | H62 | 1.096440 |
| C34 | H61 | 1.091895 |
Solvation input
| CPCM Dielectric | -0.07856874Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.14384409 | Eh |
| Nuclear Repulsion | 4092.54044085 | Eh |
| Electronic Energy | -5908.68428494 | Eh |
| One Electron Energy | -10632.77539184 | Eh |
| Two Electron Energy | 4724.09110690 | Eh |
| Potential Energy | -3624.53276457 | Eh |
| Kinetic Energy | 1808.38892048 | Eh |
| Virial Ratio | 2.00428831 | |
| Dispersion correction | -0.042909449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.72294 | 3.57927 | -0.14368 |
| y | -6.73275 | 5.27099 | -1.46175 |
| z | 3.81208 | -3.52473 | 0.28735 |
| μ [Debye] | 3.80417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.14384409 | Eh |
| Final Single Point Energy | -1816.18675354 | |
| CPCM Dielectric | -0.07856874 | Eh |
| Nuclear Repulsion | 4092.54044085 | Eh |
| Dispersion correction | -0.042909449 | Eh |
Report data
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