GENERAL INFO
| Title: | coumoxystrobin_CONF150_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423216 |
| 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 | 1.360329 |
| O1 | C13 | 1.345388 |
| O2 | C18 | 1.343157 |
| O2 | C21 | 1.414810 |
| O3 | C14 | 1.200880 |
| O4 | C29 | 1.329020 |
| O4 | C31 | 1.424688 |
| O5 | C30 | 1.328886 |
| O5 | C32 | 1.413665 |
| O6 | C29 | 1.205508 |
| C7 | H33 | 1.092422 |
| C7 | C8 | 1.504521 |
| C7 | H34 | 1.090063 |
| C7 | C9 | 1.532002 |
| C8 | C10 | 1.356655 |
| C8 | C14 | 1.462974 |
| C9 | H35 | 1.094657 |
| C9 | H36 | 1.095193 |
| C9 | C12 | 1.523130 |
| C10 | C15 | 1.497146 |
| C10 | C11 | 1.446744 |
| C11 | C13 | 1.390355 |
| C11 | C16 | 1.401944 |
| C12 | H38 | 1.093251 |
| C12 | C20 | 1.521949 |
| C12 | H37 | 1.092508 |
| C13 | C17 | 1.387653 |
| C15 | H39 | 1.085394 |
| C15 | H41 | 1.091289 |
| C15 | H40 | 1.091627 |
| C16 | H42 | 1.081470 |
| C16 | C19 | 1.373923 |
| C17 | C18 | 1.385269 |
| C17 | H43 | 1.079609 |
| C18 | C19 | 1.401833 |
| C19 | H44 | 1.081503 |
| C20 | H46 | 1.091496 |
| C20 | H47 | 1.091551 |
| C20 | H45 | 1.090038 |
| C21 | H49 | 1.094717 |
| C21 | C22 | 1.508043 |
| C21 | H48 | 1.091245 |
| C22 | C23 | 1.396806 |
| C22 | C24 | 1.392252 |
| C23 | C25 | 1.393712 |
| C23 | C26 | 1.481871 |
| C24 | H50 | 1.082363 |
| C24 | C27 | 1.383040 |
| C25 | C28 | 1.382363 |
| C25 | H51 | 1.082423 |
| C26 | C29 | 1.479332 |
| C26 | C30 | 1.340534 |
| C27 | H52 | 1.082050 |
| C27 | C28 | 1.387215 |
| C28 | H53 | 1.081927 |
| C30 | H54 | 1.088190 |
| C31 | H56 | 1.090257 |
| C31 | H55 | 1.084775 |
| C31 | H57 | 1.089116 |
| C32 | H58 | 1.086955 |
| C32 | H60 | 1.092742 |
| C32 | H59 | 1.093283 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10812712 | Eh |
| Nuclear Repulsion | 3255.00696377 | Eh |
| Electronic Energy | -4714.11509089 | Eh |
| One Electron Energy | -8460.66207942 | Eh |
| Two Electron Energy | 3746.54698852 | Eh |
| Potential Energy | -2912.01362061 | Eh |
| Kinetic Energy | 1452.90549349 | Eh |
| Virial Ratio | 2.00426912 | |
| Dispersion correction | -0.032641320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.08836 | -28.55455 | -0.46619 |
| y | -4.65246 | 5.73283 | 1.08037 |
| z | 1.11877 | -2.58605 | -1.46729 |
| μ [Debye] | 4.78065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10812712 | Eh |
| Final Single Point Energy | -1459.14076844 | |
| Nuclear Repulsion | 3255.00696377 | Eh |
| Dispersion correction | -0.032641320 | Eh |
Report data
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