GENERAL INFO
| Title: | coumoxystrobin_CONF156_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423211 |
| 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 | 1.359687 |
| O1 | C13 | 1.345266 |
| O2 | C18 | 1.342988 |
| O2 | C21 | 1.414925 |
| O3 | C14 | 1.201159 |
| O4 | C29 | 1.328905 |
| O4 | C31 | 1.424086 |
| O5 | C32 | 1.413387 |
| O5 | C30 | 1.328994 |
| O6 | C29 | 1.205360 |
| C7 | C9 | 1.532308 |
| C7 | H34 | 1.092508 |
| C7 | H33 | 1.089755 |
| C7 | C8 | 1.504102 |
| C8 | C10 | 1.356591 |
| C8 | C14 | 1.463242 |
| C9 | H36 | 1.094668 |
| C9 | C12 | 1.523199 |
| C9 | H35 | 1.095323 |
| C10 | C11 | 1.446220 |
| C10 | C15 | 1.496924 |
| C11 | C16 | 1.401915 |
| C11 | C13 | 1.390338 |
| C12 | H37 | 1.093279 |
| C12 | C20 | 1.521712 |
| C12 | H38 | 1.092512 |
| C13 | C17 | 1.387043 |
| C15 | H40 | 1.085352 |
| C15 | H41 | 1.091299 |
| C15 | H39 | 1.091739 |
| C16 | C19 | 1.373696 |
| C16 | H42 | 1.081568 |
| C17 | C18 | 1.385212 |
| C17 | H43 | 1.079657 |
| C18 | C19 | 1.402156 |
| C19 | H44 | 1.081559 |
| C20 | H45 | 1.091442 |
| C20 | H46 | 1.090048 |
| C20 | H47 | 1.091635 |
| C21 | C22 | 1.508174 |
| C21 | H49 | 1.095009 |
| C21 | H48 | 1.090886 |
| C22 | C24 | 1.392403 |
| C22 | C23 | 1.397550 |
| C23 | C26 | 1.481081 |
| C23 | C25 | 1.394297 |
| C24 | H50 | 1.082460 |
| C24 | C27 | 1.382695 |
| C25 | H51 | 1.082474 |
| C25 | C28 | 1.382004 |
| C26 | C29 | 1.480535 |
| C26 | C30 | 1.341009 |
| C27 | H52 | 1.082007 |
| C27 | C28 | 1.387157 |
| C28 | H53 | 1.081884 |
| C30 | H54 | 1.088199 |
| C31 | H57 | 1.090140 |
| C31 | H55 | 1.089353 |
| C31 | H56 | 1.084894 |
| C32 | H60 | 1.092982 |
| C32 | H58 | 1.092642 |
| C32 | H59 | 1.086869 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10829878 | Eh |
| Nuclear Repulsion | 3265.72821904 | Eh |
| Electronic Energy | -4724.83651782 | Eh |
| One Electron Energy | -8482.07644469 | Eh |
| Two Electron Energy | 3757.23992687 | Eh |
| Potential Energy | -2912.02041669 | Eh |
| Kinetic Energy | 1452.91211790 | Eh |
| Virial Ratio | 2.00426466 | |
| Dispersion correction | -0.032700086 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.66051 | -25.25105 | -0.59055 |
| y | 2.67263 | -0.95714 | 1.71549 |
| z | 10.89411 | -11.48800 | -0.59390 |
| μ [Debye] | 4.85234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10829878 | Eh |
| Final Single Point Energy | -1459.14099887 | |
| Nuclear Repulsion | 3265.72821904 | Eh |
| Dispersion correction | -0.032700086 | Eh |
Report data
This HTML file
