GENERAL INFO
| Title: | validamycin_CONF72_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400700 |
| 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 | 1.377010 |
| O1 | C17 | 1.415622 |
| O2 | H52 | 0.962884 |
| O2 | C19 | 1.401784 |
| O3 | H53 | 0.966809 |
| O3 | C20 | 1.407116 |
| O4 | C30 | 1.421827 |
| O4 | C23 | 1.413726 |
| O5 | C22 | 1.411150 |
| O5 | H57 | 0.960939 |
| O6 | H60 | 0.972554 |
| O6 | C24 | 1.403251 |
| O7 | C25 | 1.396989 |
| O7 | H63 | 0.971592 |
| O8 | H64 | 0.962635 |
| O8 | C26 | 1.403891 |
| O9 | C27 | 1.403468 |
| O9 | H65 | 0.961744 |
| O10 | H66 | 0.961294 |
| O10 | C29 | 1.401072 |
| O11 | H67 | 0.962028 |
| O11 | C31 | 1.411091 |
| O12 | H68 | 0.960590 |
| O12 | C33 | 1.399734 |
| O13 | H69 | 0.961324 |
| O13 | C34 | 1.403242 |
| N14 | C15 | 1.457091 |
| N14 | C21 | 1.465987 |
| N14 | H42 | 1.013932 |
| C15 | C19 | 1.523404 |
| C15 | H35 | 1.100941 |
| C15 | C18 | 1.526959 |
| C16 | C17 | 1.526889 |
| C16 | C22 | 1.530179 |
| C16 | C18 | 1.529353 |
| C16 | H36 | 1.096152 |
| C17 | C20 | 1.529034 |
| C17 | H37 | 1.102700 |
| C18 | H39 | 1.092794 |
| C18 | H38 | 1.095949 |
| C19 | H40 | 1.103007 |
| C19 | C20 | 1.525635 |
| C20 | H41 | 1.100189 |
| C21 | H43 | 1.094756 |
| C21 | C24 | 1.536557 |
| C21 | C28 | 1.500357 |
| C22 | H45 | 1.097918 |
| C22 | H44 | 1.092813 |
| C23 | H46 | 1.105179 |
| C23 | C25 | 1.525364 |
| C24 | H47 | 1.096306 |
| C24 | C26 | 1.523416 |
| C25 | C27 | 1.519416 |
| C25 | H48 | 1.102691 |
| C26 | H49 | 1.104414 |
| C26 | C31 | 1.516995 |
| C27 | C29 | 1.520741 |
| C27 | H50 | 1.104168 |
| C28 | H51 | 1.086242 |
| C28 | C32 | 1.331858 |
| C29 | H54 | 1.100502 |
| C29 | C30 | 1.526795 |
| C30 | C33 | 1.520726 |
| C30 | H55 | 1.102036 |
| C31 | C32 | 1.505960 |
| C31 | H56 | 1.102702 |
| C32 | C34 | 1.507044 |
| C33 | H58 | 1.089707 |
| C33 | H59 | 1.100668 |
| C34 | H62 | 1.097647 |
| C34 | H61 | 1.091801 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.08149412 | Eh |
| Nuclear Repulsion | 4102.48520282 | Eh |
| Electronic Energy | -5918.56669693 | Eh |
| One Electron Energy | -10652.33261933 | Eh |
| Two Electron Energy | 4733.76592239 | Eh |
| Potential Energy | -3624.66207935 | Eh |
| Kinetic Energy | 1808.58058524 | Eh |
| Virial Ratio | 2.00414740 | |
| Dispersion correction | -0.042919237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.56238 | 3.73391 | 0.17153 |
| y | -6.88296 | 5.72511 | -1.15785 |
| z | 3.44901 | -3.46638 | -0.01737 |
| μ [Debye] | 2.97548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.08149412 | Eh |
| Final Single Point Energy | -1816.12441336 | |
| Nuclear Repulsion | 4102.48520282 | Eh |
| Dispersion correction | -0.042919237 | Eh |
Report data
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