GENERAL INFO
| Title: | coumoxystrobin_CONF185_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423198 |
| 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 | 1.359135 |
| O1 | C13 | 1.345721 |
| O2 | C18 | 1.342923 |
| O2 | C21 | 1.414697 |
| O3 | C14 | 1.201135 |
| O4 | C29 | 1.328438 |
| O4 | C31 | 1.424482 |
| O5 | C32 | 1.413366 |
| O5 | C30 | 1.329240 |
| O6 | C29 | 1.205437 |
| C7 | H34 | 1.091880 |
| C7 | C9 | 1.529675 |
| C7 | H33 | 1.090705 |
| C7 | C8 | 1.501143 |
| C8 | C10 | 1.356133 |
| C8 | C14 | 1.462551 |
| C9 | C12 | 1.522419 |
| C9 | H35 | 1.093482 |
| C9 | H36 | 1.095363 |
| C10 | C11 | 1.446409 |
| C10 | C15 | 1.496861 |
| C11 | C13 | 1.390644 |
| C11 | C16 | 1.401687 |
| C12 | H37 | 1.093705 |
| C12 | C20 | 1.521593 |
| C12 | H38 | 1.094578 |
| C13 | C17 | 1.386856 |
| C15 | H40 | 1.091517 |
| C15 | H41 | 1.091509 |
| C15 | H39 | 1.085199 |
| C16 | C19 | 1.373735 |
| C16 | H42 | 1.081529 |
| C17 | C18 | 1.385475 |
| C17 | H43 | 1.079625 |
| C18 | C19 | 1.401642 |
| C19 | H44 | 1.081574 |
| C20 | H46 | 1.090049 |
| C20 | H47 | 1.091020 |
| C20 | H45 | 1.091345 |
| C21 | C22 | 1.508351 |
| C21 | H49 | 1.095040 |
| C21 | H48 | 1.090994 |
| C22 | C24 | 1.392146 |
| C22 | C23 | 1.397393 |
| C23 | C26 | 1.481097 |
| C23 | C25 | 1.393806 |
| C24 | H50 | 1.082480 |
| C24 | C27 | 1.382906 |
| C25 | H51 | 1.082497 |
| C25 | C28 | 1.382333 |
| C26 | C29 | 1.480381 |
| C26 | C30 | 1.340737 |
| C27 | H52 | 1.081999 |
| C27 | C28 | 1.386984 |
| C28 | H53 | 1.081872 |
| C30 | H54 | 1.088159 |
| C31 | H57 | 1.090103 |
| C31 | H55 | 1.089502 |
| C31 | H56 | 1.084975 |
| C32 | H58 | 1.093036 |
| C32 | H59 | 1.092761 |
| C32 | H60 | 1.086925 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10961998 | Eh |
| Nuclear Repulsion | 3230.30771669 | Eh |
| Electronic Energy | -4689.41733667 | Eh |
| One Electron Energy | -8411.19221333 | Eh |
| Two Electron Energy | 3721.77487666 | Eh |
| Potential Energy | -2912.02771509 | Eh |
| Kinetic Energy | 1452.91809511 | Eh |
| Virial Ratio | 2.00426144 | |
| Dispersion correction | -0.031844417 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.55409 | -30.10640 | -0.55231 |
| y | 1.73106 | -0.02574 | 1.70532 |
| z | 10.10537 | -10.73815 | -0.63278 |
| μ [Debye] | 4.83181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10961998 | Eh |
| Final Single Point Energy | -1459.1414644 | |
| Nuclear Repulsion | 3230.30771669 | Eh |
| Dispersion correction | -0.031844417 | Eh |
Report data
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