GENERAL INFO
| Title: | coumoxystrobin_CONF209_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423184 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H28O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.357662 |
| O1 | C13 | 1.345776 |
| O2 | C18 | 1.341970 |
| O2 | C21 | 1.416612 |
| O3 | C14 | 1.202550 |
| O4 | C29 | 1.335559 |
| O4 | C31 | 1.419106 |
| O5 | C30 | 1.321571 |
| O5 | C32 | 1.419679 |
| O6 | C29 | 1.205689 |
| C7 | H33 | 1.089983 |
| C7 | H34 | 1.091234 |
| C7 | C8 | 1.503092 |
| C7 | C9 | 1.535387 |
| C8 | C14 | 1.463938 |
| C8 | C10 | 1.357966 |
| C9 | H36 | 1.094248 |
| C9 | C12 | 1.525747 |
| C9 | H35 | 1.091005 |
| C10 | C11 | 1.448264 |
| C10 | C15 | 1.496854 |
| C11 | C16 | 1.402633 |
| C11 | C13 | 1.389937 |
| C12 | H37 | 1.092819 |
| C12 | H38 | 1.094349 |
| C12 | C20 | 1.522857 |
| C13 | C17 | 1.386549 |
| C15 | H40 | 1.084017 |
| C15 | H39 | 1.091205 |
| C15 | H41 | 1.091681 |
| C16 | H42 | 1.081353 |
| C16 | C19 | 1.373685 |
| C17 | H43 | 1.078784 |
| C17 | C18 | 1.384821 |
| C18 | C19 | 1.402110 |
| C19 | H44 | 1.081555 |
| C20 | H47 | 1.091294 |
| C20 | H45 | 1.090776 |
| C20 | H46 | 1.090270 |
| C21 | H48 | 1.094924 |
| C21 | H49 | 1.090770 |
| C21 | C22 | 1.508048 |
| C22 | C23 | 1.397456 |
| C22 | C24 | 1.391042 |
| C23 | C26 | 1.482440 |
| C23 | C25 | 1.393060 |
| C24 | C27 | 1.383867 |
| C24 | H50 | 1.082562 |
| C25 | H51 | 1.082331 |
| C25 | C28 | 1.383526 |
| C26 | C30 | 1.345137 |
| C26 | C29 | 1.472613 |
| C27 | H52 | 1.081985 |
| C27 | C28 | 1.386211 |
| C28 | H53 | 1.081940 |
| C30 | H54 | 1.088783 |
| C31 | H55 | 1.090531 |
| C31 | H57 | 1.090326 |
| C31 | H56 | 1.086856 |
| C32 | H58 | 1.092231 |
| C32 | H59 | 1.092088 |
| C32 | H60 | 1.085476 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10870655 | Eh |
| Nuclear Repulsion | 3263.82113072 | Eh |
| Electronic Energy | -4722.92983727 | Eh |
| One Electron Energy | -8477.95917777 | Eh |
| Two Electron Energy | 3755.02934050 | Eh |
| Potential Energy | -2912.01328181 | Eh |
| Kinetic Energy | 1452.90457526 | Eh |
| Virial Ratio | 2.00427016 | |
| Dispersion correction | -0.033390084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.70258 | -30.37547 | 0.32711 |
| y | 4.07694 | -2.90998 | 1.16696 |
| z | -7.09025 | 7.01881 | -0.07145 |
| μ [Debye] | 3.08585 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10870655 | Eh |
| Final Single Point Energy | -1459.14209664 | |
| Nuclear Repulsion | 3263.82113072 | Eh |
| Dispersion correction | -0.033390084 | Eh |
Report data
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