GENERAL INFO
| Title: | coumoxystrobin_CONF272_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423148 |
| 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 | 1.357118 |
| O1 | C13 | 1.346189 |
| O2 | C18 | 1.341728 |
| O2 | C21 | 1.416312 |
| O3 | C14 | 1.201943 |
| O4 | C29 | 1.335220 |
| O4 | C31 | 1.418476 |
| O5 | C30 | 1.321999 |
| O5 | C32 | 1.419915 |
| O6 | C29 | 1.205763 |
| C7 | C8 | 1.500908 |
| C7 | H34 | 1.090193 |
| C7 | C9 | 1.534319 |
| C7 | H33 | 1.091892 |
| C8 | C10 | 1.357162 |
| C8 | C14 | 1.462944 |
| C9 | C12 | 1.530643 |
| C9 | H35 | 1.093137 |
| C9 | H36 | 1.092218 |
| C10 | C15 | 1.496881 |
| C10 | C11 | 1.448000 |
| C11 | C13 | 1.390357 |
| C11 | C16 | 1.402724 |
| C12 | H37 | 1.093032 |
| C12 | C20 | 1.524915 |
| C12 | H38 | 1.095038 |
| C13 | C17 | 1.386690 |
| C15 | H39 | 1.091891 |
| C15 | H40 | 1.084403 |
| C15 | H41 | 1.091310 |
| C16 | H42 | 1.081302 |
| C16 | C19 | 1.373717 |
| C17 | H43 | 1.079096 |
| C17 | C18 | 1.385382 |
| C18 | C19 | 1.401930 |
| C19 | H44 | 1.081506 |
| C20 | H47 | 1.090753 |
| C20 | H46 | 1.088387 |
| C20 | H45 | 1.091237 |
| C21 | H49 | 1.090935 |
| C21 | H48 | 1.094959 |
| C21 | C22 | 1.508131 |
| C22 | C24 | 1.390635 |
| C22 | C23 | 1.397967 |
| C23 | C26 | 1.482867 |
| C23 | C25 | 1.392623 |
| C24 | C27 | 1.384452 |
| C24 | H50 | 1.082539 |
| C25 | H51 | 1.082346 |
| C25 | C28 | 1.383866 |
| C26 | C29 | 1.472095 |
| C26 | C30 | 1.344616 |
| C27 | C28 | 1.386042 |
| C27 | H52 | 1.082029 |
| C28 | H53 | 1.081946 |
| C30 | H54 | 1.088689 |
| C31 | H55 | 1.086825 |
| C31 | H57 | 1.090673 |
| C31 | H56 | 1.090282 |
| C32 | H59 | 1.092063 |
| C32 | H60 | 1.092365 |
| C32 | H58 | 1.085770 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10604228 | Eh |
| Nuclear Repulsion | 3281.68456650 | Eh |
| Electronic Energy | -4740.79060878 | Eh |
| One Electron Energy | -8513.69612719 | Eh |
| Two Electron Energy | 3772.90551841 | Eh |
| Potential Energy | -2912.01844228 | Eh |
| Kinetic Energy | 1452.91240000 | Eh |
| Virial Ratio | 2.00426292 | |
| Dispersion correction | -0.034107272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.45354 | -27.12505 | 0.32849 |
| y | -2.48572 | 3.57560 | 1.08988 |
| z | 7.26850 | -6.91037 | 0.35814 |
| μ [Debye] | 3.03316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10604228 | Eh |
| Final Single Point Energy | -1459.14014955 | |
| Nuclear Repulsion | 3281.6845665 | Eh |
| Dispersion correction | -0.034107272 | Eh |
Report data
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