GENERAL INFO
| Title: | validamycin_CONF24_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400701 |
| 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 | 1.376025 |
| O1 | C17 | 1.415833 |
| O2 | H52 | 0.963073 |
| O2 | C19 | 1.401586 |
| O3 | H53 | 0.966849 |
| O3 | C20 | 1.406065 |
| O4 | C30 | 1.417177 |
| O4 | C23 | 1.414148 |
| O5 | C22 | 1.411900 |
| O5 | H57 | 0.961206 |
| O6 | H60 | 0.972754 |
| O6 | C24 | 1.403187 |
| O7 | C25 | 1.396149 |
| O7 | H63 | 0.972257 |
| O8 | H64 | 0.962646 |
| O8 | C26 | 1.403957 |
| O9 | H65 | 0.961819 |
| O9 | C27 | 1.403724 |
| O10 | H66 | 0.962215 |
| O10 | C29 | 1.406028 |
| O11 | H67 | 0.961817 |
| O11 | C31 | 1.411584 |
| O12 | C33 | 1.395796 |
| O12 | H68 | 0.962368 |
| O13 | H69 | 0.961415 |
| O13 | C34 | 1.403084 |
| N14 | C15 | 1.457346 |
| N14 | C21 | 1.465855 |
| N14 | H42 | 1.013883 |
| C15 | C19 | 1.523439 |
| C15 | H35 | 1.101051 |
| C15 | C18 | 1.526977 |
| C16 | C17 | 1.527218 |
| C16 | C22 | 1.529922 |
| C16 | C18 | 1.529190 |
| C16 | H36 | 1.095657 |
| C17 | C20 | 1.529480 |
| C17 | H37 | 1.102823 |
| C18 | H39 | 1.092841 |
| C18 | H38 | 1.095987 |
| C19 | H40 | 1.103133 |
| C19 | C20 | 1.525992 |
| C20 | H41 | 1.100111 |
| C21 | H43 | 1.094733 |
| C21 | C24 | 1.537002 |
| C21 | C28 | 1.500307 |
| C22 | H45 | 1.097978 |
| C22 | H44 | 1.092886 |
| C23 | H46 | 1.105415 |
| C23 | C25 | 1.527845 |
| C24 | H47 | 1.096301 |
| C24 | C26 | 1.523043 |
| C25 | C27 | 1.520156 |
| C25 | H48 | 1.102793 |
| C26 | H49 | 1.104395 |
| C26 | C31 | 1.516645 |
| C27 | H50 | 1.103635 |
| C27 | C29 | 1.518878 |
| C28 | H51 | 1.086270 |
| C28 | C32 | 1.331967 |
| C29 | C30 | 1.528007 |
| C29 | H54 | 1.102485 |
| C30 | C33 | 1.528899 |
| C30 | H55 | 1.101893 |
| C31 | H56 | 1.102709 |
| C31 | C32 | 1.505918 |
| C32 | C34 | 1.507317 |
| C33 | H58 | 1.093289 |
| C33 | H59 | 1.100721 |
| C34 | H62 | 1.097705 |
| C34 | H61 | 1.091698 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1816.08192697 | Eh |
| Nuclear Repulsion | 4087.70613438 | Eh |
| Electronic Energy | -5903.78806134 | Eh |
| One Electron Energy | -10622.74797835 | Eh |
| Two Electron Energy | 4718.95991701 | Eh |
| Potential Energy | -3624.65340805 | Eh |
| Kinetic Energy | 1808.57148109 | Eh |
| Virial Ratio | 2.00415270 | |
| Dispersion correction | -0.042689067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.66542 | 4.12726 | 0.46184 |
| y | -6.44977 | 5.45911 | -0.99066 |
| z | 1.90314 | -2.67761 | -0.77447 |
| μ [Debye] | 3.40496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1816.08192697 | Eh |
| Final Single Point Energy | -1816.12461603 | |
| Nuclear Repulsion | 4087.70613438 | Eh |
| Dispersion correction | -0.042689067 | Eh |
Report data
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