GENERAL INFO
| Title: | coumoxystrobin_CONF234_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423170 |
| 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 | 1.358746 |
| O1 | C13 | 1.345456 |
| O2 | C18 | 1.343383 |
| O2 | C21 | 1.414054 |
| O3 | C14 | 1.200825 |
| O4 | C29 | 1.329983 |
| O4 | C31 | 1.425402 |
| O5 | C30 | 1.328415 |
| O5 | C32 | 1.414163 |
| O6 | C29 | 1.205483 |
| C7 | C8 | 1.501206 |
| C7 | H34 | 1.091169 |
| C7 | C9 | 1.531299 |
| C7 | H33 | 1.090468 |
| C8 | C10 | 1.356063 |
| C8 | C14 | 1.462486 |
| C9 | C12 | 1.524932 |
| C9 | H35 | 1.095426 |
| C9 | H36 | 1.092510 |
| C10 | C15 | 1.497209 |
| C10 | C11 | 1.447234 |
| C11 | C16 | 1.401851 |
| C11 | C13 | 1.390554 |
| C12 | H37 | 1.093821 |
| C12 | C20 | 1.522993 |
| C12 | H38 | 1.092934 |
| C13 | C17 | 1.387260 |
| C15 | H39 | 1.091762 |
| C15 | H40 | 1.085502 |
| C15 | H41 | 1.091119 |
| C16 | H42 | 1.081521 |
| C16 | C19 | 1.374015 |
| C17 | C18 | 1.385025 |
| C17 | H43 | 1.080082 |
| C18 | C19 | 1.401716 |
| C19 | H44 | 1.081541 |
| C20 | H45 | 1.090081 |
| C20 | H47 | 1.092037 |
| C20 | H46 | 1.090607 |
| C21 | H49 | 1.095092 |
| C21 | H48 | 1.091719 |
| C21 | C22 | 1.508554 |
| C22 | C24 | 1.391381 |
| C22 | C23 | 1.396523 |
| C23 | C25 | 1.392340 |
| C23 | C26 | 1.482635 |
| C24 | C27 | 1.383770 |
| C24 | H50 | 1.082272 |
| C25 | C28 | 1.383011 |
| C25 | H51 | 1.082547 |
| C26 | C30 | 1.340209 |
| C26 | C29 | 1.477989 |
| C27 | H52 | 1.082002 |
| C27 | C28 | 1.386612 |
| C28 | H53 | 1.081908 |
| C30 | H54 | 1.088379 |
| C31 | H56 | 1.090073 |
| C31 | H55 | 1.085056 |
| C31 | H57 | 1.089638 |
| C32 | H60 | 1.086922 |
| C32 | H58 | 1.093203 |
| C32 | H59 | 1.092476 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10870997 | Eh |
| Nuclear Repulsion | 3218.54826349 | Eh |
| Electronic Energy | -4677.65697346 | Eh |
| One Electron Energy | -8387.66715483 | Eh |
| Two Electron Energy | 3710.01018137 | Eh |
| Potential Energy | -2912.02176338 | Eh |
| Kinetic Energy | 1452.91305341 | Eh |
| Virial Ratio | 2.00426430 | |
| Dispersion correction | -0.032001009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.64895 | -32.17103 | -0.52209 |
| y | -1.32987 | 2.55657 | 1.22669 |
| z | 3.75630 | -4.99248 | -1.23618 |
| μ [Debye] | 4.62125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10870997 | Eh |
| Final Single Point Energy | -1459.14071098 | |
| Nuclear Repulsion | 3218.54826349 | Eh |
| Dispersion correction | -0.032001009 | Eh |
Report data
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