GENERAL INFO
| Title: | coumoxystrobin_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423097 |
| 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 | 1.358398 |
| O1 | C13 | 1.345963 |
| O2 | C18 | 1.341589 |
| O2 | C21 | 1.416742 |
| O3 | C14 | 1.202417 |
| O4 | C31 | 1.418897 |
| O4 | C29 | 1.335289 |
| O5 | C30 | 1.321530 |
| O5 | C32 | 1.420330 |
| O6 | C29 | 1.205745 |
| C7 | H33 | 1.092345 |
| C7 | C9 | 1.532722 |
| C7 | H34 | 1.089776 |
| C7 | C8 | 1.503818 |
| C8 | C10 | 1.356901 |
| C8 | C14 | 1.462238 |
| C9 | H35 | 1.094556 |
| C9 | C12 | 1.523388 |
| C9 | H36 | 1.095287 |
| C10 | C11 | 1.446080 |
| C10 | C15 | 1.497068 |
| C11 | C13 | 1.390444 |
| C11 | C16 | 1.402224 |
| C12 | H38 | 1.093299 |
| C12 | H37 | 1.092630 |
| C12 | C20 | 1.521851 |
| C13 | C17 | 1.386339 |
| C15 | H41 | 1.085389 |
| C15 | H40 | 1.091190 |
| C15 | H39 | 1.091707 |
| C16 | H42 | 1.081515 |
| C16 | C19 | 1.373814 |
| C17 | H43 | 1.078791 |
| C17 | C18 | 1.385319 |
| C18 | C19 | 1.402062 |
| C19 | H44 | 1.081518 |
| C20 | H47 | 1.090064 |
| C20 | H45 | 1.091369 |
| C20 | H46 | 1.091570 |
| C21 | H48 | 1.094813 |
| C21 | H49 | 1.090791 |
| C21 | C22 | 1.508277 |
| C22 | C23 | 1.397717 |
| C22 | C24 | 1.391011 |
| C23 | C26 | 1.482585 |
| C23 | C25 | 1.392817 |
| C24 | C27 | 1.384044 |
| C24 | H50 | 1.082634 |
| C25 | H51 | 1.082284 |
| C25 | C28 | 1.383671 |
| C26 | C30 | 1.345275 |
| C26 | C29 | 1.472612 |
| C27 | H52 | 1.082042 |
| C27 | C28 | 1.386092 |
| C28 | H53 | 1.081959 |
| C30 | H54 | 1.088739 |
| C31 | H55 | 1.090638 |
| C31 | H57 | 1.090328 |
| C31 | H56 | 1.086851 |
| C32 | H60 | 1.091988 |
| C32 | H59 | 1.091682 |
| C32 | H58 | 1.085255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10991872 | Eh |
| Nuclear Repulsion | 3268.61054899 | Eh |
| Electronic Energy | -4727.72046771 | Eh |
| One Electron Energy | -8487.61473261 | Eh |
| Two Electron Energy | 3759.89426490 | Eh |
| Potential Energy | -2912.01840241 | Eh |
| Kinetic Energy | 1452.90848369 | Eh |
| Virial Ratio | 2.00426829 | |
| Dispersion correction | -0.032891171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.94872 | -27.65644 | 0.29228 |
| y | 1.18852 | -0.01040 | 1.17812 |
| z | -10.54891 | 10.46389 | -0.08503 |
| μ [Debye] | 3.09289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10991872 | Eh |
| Final Single Point Energy | -1459.14280989 | |
| Nuclear Repulsion | 3268.61054899 | Eh |
| Dispersion correction | -0.032891171 | Eh |
Report data
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