GENERAL INFO
| Title: | coumoxystrobin_CONF389_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423132 |
| 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 | 1.358654 |
| O1 | C13 | 1.346481 |
| O2 | C21 | 1.417732 |
| O2 | C18 | 1.340291 |
| O3 | C14 | 1.202380 |
| O4 | C29 | 1.338258 |
| O4 | C31 | 1.419130 |
| O5 | C32 | 1.419443 |
| O5 | C30 | 1.324236 |
| O6 | C29 | 1.204268 |
| C7 | H34 | 1.090162 |
| C7 | C8 | 1.503192 |
| C7 | H33 | 1.091170 |
| C7 | C9 | 1.535370 |
| C8 | C14 | 1.463757 |
| C8 | C10 | 1.357815 |
| C9 | H35 | 1.094295 |
| C9 | C12 | 1.525667 |
| C9 | H36 | 1.090941 |
| C10 | C15 | 1.496438 |
| C10 | C11 | 1.447758 |
| C11 | C16 | 1.402667 |
| C11 | C13 | 1.390050 |
| C12 | H38 | 1.092792 |
| C12 | H37 | 1.094356 |
| C12 | C20 | 1.522881 |
| C13 | C17 | 1.387016 |
| C15 | H41 | 1.091146 |
| C15 | H40 | 1.084079 |
| C15 | H39 | 1.091678 |
| C16 | H42 | 1.081328 |
| C16 | C19 | 1.373186 |
| C17 | H43 | 1.079095 |
| C17 | C18 | 1.385670 |
| C18 | C19 | 1.402714 |
| C19 | H44 | 1.081495 |
| C20 | H47 | 1.090957 |
| C20 | H46 | 1.090263 |
| C20 | H45 | 1.091247 |
| C21 | H49 | 1.094483 |
| C21 | H48 | 1.090126 |
| C21 | C22 | 1.507462 |
| C22 | C24 | 1.391027 |
| C22 | C23 | 1.396795 |
| C23 | C25 | 1.392456 |
| C23 | C26 | 1.482810 |
| C24 | H50 | 1.082425 |
| C24 | C27 | 1.383901 |
| C25 | H51 | 1.082316 |
| C25 | C28 | 1.383518 |
| C26 | C29 | 1.470379 |
| C26 | C30 | 1.345083 |
| C27 | H52 | 1.082030 |
| C27 | C28 | 1.386136 |
| C28 | H53 | 1.081918 |
| C30 | H54 | 1.087461 |
| C31 | H56 | 1.090121 |
| C31 | H55 | 1.087012 |
| C31 | H57 | 1.090658 |
| C32 | H59 | 1.091595 |
| C32 | H58 | 1.092286 |
| C32 | H60 | 1.085141 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10843131 | Eh |
| Nuclear Repulsion | 3250.36385371 | Eh |
| Electronic Energy | -4709.47228502 | Eh |
| One Electron Energy | -8451.20577208 | Eh |
| Two Electron Energy | 3741.73348706 | Eh |
| Potential Energy | -2912.00828230 | Eh |
| Kinetic Energy | 1452.89985100 | Eh |
| Virial Ratio | 2.00427323 | |
| Dispersion correction | -0.033058328 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.99529 | -32.41889 | 0.57640 |
| y | -2.28016 | 2.50720 | 0.22704 |
| z | 1.69634 | -2.25753 | -0.56119 |
| μ [Debye] | 2.12467 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10843131 | Eh |
| Final Single Point Energy | -1459.14148963 | |
| Nuclear Repulsion | 3250.36385371 | Eh |
| Dispersion correction | -0.033058328 | Eh |
Report data
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