GENERAL INFO
| Title: | coumoxystrobin_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423188 |
| 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 | 1.358432 |
| O1 | C13 | 1.346499 |
| O2 | C18 | 1.341522 |
| O2 | C21 | 1.416336 |
| O3 | C14 | 1.202226 |
| O4 | C29 | 1.335523 |
| O4 | C31 | 1.418503 |
| O5 | C30 | 1.321798 |
| O5 | C32 | 1.420089 |
| O6 | C29 | 1.205767 |
| C7 | H34 | 1.091634 |
| C7 | C8 | 1.501013 |
| C7 | H33 | 1.091070 |
| C7 | C9 | 1.529026 |
| C8 | C10 | 1.356543 |
| C8 | C14 | 1.461794 |
| C9 | H36 | 1.095228 |
| C9 | C12 | 1.522634 |
| C9 | H35 | 1.093414 |
| C10 | C11 | 1.446492 |
| C10 | C15 | 1.496826 |
| C11 | C16 | 1.402498 |
| C11 | C13 | 1.390297 |
| C12 | C20 | 1.521592 |
| C12 | H37 | 1.093782 |
| C12 | H38 | 1.094588 |
| C13 | C17 | 1.386857 |
| C15 | H40 | 1.091282 |
| C15 | H39 | 1.091658 |
| C15 | H41 | 1.085248 |
| C16 | H42 | 1.081489 |
| C16 | C19 | 1.373417 |
| C17 | H43 | 1.079087 |
| C17 | C18 | 1.385273 |
| C18 | C19 | 1.402259 |
| C19 | H44 | 1.081539 |
| C20 | H45 | 1.091297 |
| C20 | H46 | 1.090108 |
| C20 | H47 | 1.091011 |
| C21 | H48 | 1.094778 |
| C21 | H49 | 1.090866 |
| C21 | C22 | 1.507824 |
| C22 | C24 | 1.390840 |
| C22 | C23 | 1.397828 |
| C23 | C26 | 1.482750 |
| C23 | C25 | 1.392998 |
| C24 | C27 | 1.384134 |
| C24 | H50 | 1.082590 |
| C25 | H51 | 1.082311 |
| C25 | C28 | 1.383615 |
| C26 | C29 | 1.472364 |
| C26 | C30 | 1.345096 |
| C27 | C28 | 1.386218 |
| C27 | H52 | 1.082040 |
| C28 | H53 | 1.081932 |
| C30 | H54 | 1.088688 |
| C31 | H57 | 1.090720 |
| C31 | H56 | 1.090239 |
| C31 | H55 | 1.086817 |
| C32 | H60 | 1.091862 |
| C32 | H58 | 1.092101 |
| C32 | H59 | 1.085323 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11148764 | Eh |
| Nuclear Repulsion | 3221.90919645 | Eh |
| Electronic Energy | -4681.02068409 | Eh |
| One Electron Energy | -8394.14895511 | Eh |
| Two Electron Energy | 3713.12827102 | Eh |
| Potential Energy | -2912.02330776 | Eh |
| Kinetic Energy | 1452.91182012 | Eh |
| Virial Ratio | 2.00426706 | |
| Dispersion correction | -0.031887008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.54529 | -34.24223 | 0.30306 |
| y | -4.34047 | 5.52267 | 1.18220 |
| z | 4.54018 | -4.34816 | 0.19202 |
| μ [Debye] | 3.14025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11148764 | Eh |
| Final Single Point Energy | -1459.14337465 | |
| Nuclear Repulsion | 3221.90919645 | Eh |
| Dispersion correction | -0.031887008 | Eh |
Report data
This HTML file
