GENERAL INFO
| Title: | coumoxystrobin_CONF174_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423205 |
| 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 | 1.359096 |
| O1 | C13 | 1.345802 |
| O2 | C18 | 1.342988 |
| O2 | C21 | 1.414561 |
| O3 | C14 | 1.201122 |
| O4 | C29 | 1.329065 |
| O4 | C31 | 1.423972 |
| O5 | C32 | 1.413204 |
| O5 | C30 | 1.329060 |
| O6 | C29 | 1.205343 |
| C7 | H34 | 1.091881 |
| C7 | C9 | 1.529648 |
| C7 | H33 | 1.090642 |
| C7 | C8 | 1.501129 |
| C8 | C10 | 1.356130 |
| C8 | C14 | 1.462738 |
| C9 | C12 | 1.522332 |
| C9 | H35 | 1.093499 |
| C9 | H36 | 1.095336 |
| C10 | C11 | 1.446365 |
| C10 | C15 | 1.496841 |
| C11 | C13 | 1.390459 |
| C11 | C16 | 1.401884 |
| C12 | H37 | 1.093701 |
| C12 | C20 | 1.521567 |
| C12 | H38 | 1.094569 |
| C13 | C17 | 1.387118 |
| C15 | H40 | 1.091475 |
| C15 | H41 | 1.091479 |
| C15 | H39 | 1.085208 |
| C16 | C19 | 1.373479 |
| C16 | H42 | 1.081516 |
| C17 | C18 | 1.385252 |
| C17 | H43 | 1.079683 |
| C18 | C19 | 1.401841 |
| C19 | H44 | 1.081585 |
| C20 | H46 | 1.090043 |
| C20 | H47 | 1.091003 |
| C20 | H45 | 1.091351 |
| C21 | C22 | 1.508325 |
| C21 | H49 | 1.095055 |
| C21 | H48 | 1.090993 |
| C22 | C24 | 1.392121 |
| C22 | C23 | 1.397285 |
| C23 | C26 | 1.481084 |
| C23 | C25 | 1.393803 |
| C24 | H50 | 1.082480 |
| C24 | C27 | 1.382847 |
| C25 | H51 | 1.082425 |
| C25 | C28 | 1.382198 |
| C26 | C29 | 1.479778 |
| C26 | C30 | 1.340859 |
| C27 | H52 | 1.081938 |
| C27 | C28 | 1.386996 |
| C28 | H53 | 1.081856 |
| C30 | H54 | 1.088194 |
| C31 | H56 | 1.090092 |
| C31 | H57 | 1.089532 |
| C31 | H55 | 1.085019 |
| C32 | H60 | 1.092959 |
| C32 | H58 | 1.092676 |
| C32 | H59 | 1.086890 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10959414 | Eh |
| Nuclear Repulsion | 3230.36122242 | Eh |
| Electronic Energy | -4689.47081656 | Eh |
| One Electron Energy | -8411.29701412 | Eh |
| Two Electron Energy | 3721.82619756 | Eh |
| Potential Energy | -2912.03057330 | Eh |
| Kinetic Energy | 1452.92097916 | Eh |
| Virial Ratio | 2.00425943 | |
| Dispersion correction | -0.031832005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.46863 | -30.02991 | -0.56127 |
| y | 1.86598 | -0.15332 | 1.71266 |
| z | 10.26830 | -10.88348 | -0.61518 |
| μ [Debye] | 4.84056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10959414 | Eh |
| Final Single Point Energy | -1459.14142615 | |
| Nuclear Repulsion | 3230.36122242 | Eh |
| Dispersion correction | -0.031832005 | Eh |
Report data
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