GENERAL INFO
| Title: | coumoxystrobin_CONF144_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423218 |
| 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 | 1.360247 |
| O1 | C13 | 1.345325 |
| O2 | C18 | 1.343221 |
| O2 | C21 | 1.414563 |
| O3 | C14 | 1.200925 |
| O4 | C29 | 1.329246 |
| O4 | C31 | 1.424440 |
| O5 | C30 | 1.328942 |
| O5 | C32 | 1.413526 |
| O6 | C29 | 1.205519 |
| C7 | H33 | 1.092323 |
| C7 | C8 | 1.504557 |
| C7 | H34 | 1.090023 |
| C7 | C9 | 1.532199 |
| C8 | C10 | 1.356769 |
| C8 | C14 | 1.463061 |
| C9 | H35 | 1.094707 |
| C9 | H36 | 1.095330 |
| C9 | C12 | 1.523133 |
| C10 | C15 | 1.497170 |
| C10 | C11 | 1.446811 |
| C11 | C16 | 1.402086 |
| C11 | C13 | 1.390332 |
| C12 | H38 | 1.093192 |
| C12 | C20 | 1.521926 |
| C12 | H37 | 1.092451 |
| C13 | C17 | 1.387773 |
| C15 | H39 | 1.091264 |
| C15 | H40 | 1.085441 |
| C15 | H41 | 1.091679 |
| C16 | H42 | 1.081449 |
| C16 | C19 | 1.373825 |
| C17 | C18 | 1.385247 |
| C17 | H43 | 1.079675 |
| C18 | C19 | 1.401908 |
| C19 | H44 | 1.081514 |
| C20 | H45 | 1.091422 |
| C20 | H46 | 1.091586 |
| C20 | H47 | 1.090038 |
| C21 | H49 | 1.094820 |
| C21 | C22 | 1.508080 |
| C21 | H48 | 1.091243 |
| C22 | C23 | 1.396734 |
| C22 | C24 | 1.392218 |
| C23 | C25 | 1.393720 |
| C23 | C26 | 1.481728 |
| C24 | H50 | 1.082298 |
| C24 | C27 | 1.383032 |
| C25 | C28 | 1.382348 |
| C25 | H51 | 1.082459 |
| C26 | C29 | 1.479167 |
| C26 | C30 | 1.340576 |
| C27 | H52 | 1.082073 |
| C27 | C28 | 1.387228 |
| C28 | H53 | 1.081934 |
| C30 | H54 | 1.088199 |
| C31 | H55 | 1.090673 |
| C31 | H57 | 1.085124 |
| C31 | H56 | 1.089536 |
| C32 | H60 | 1.093201 |
| C32 | H59 | 1.086976 |
| C32 | H58 | 1.092639 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.10814837 | Eh |
| Nuclear Repulsion | 3254.97333800 | Eh |
| Electronic Energy | -4714.08148638 | Eh |
| One Electron Energy | -8460.59019535 | Eh |
| Two Electron Energy | 3746.50870897 | Eh |
| Potential Energy | -2912.01131275 | Eh |
| Kinetic Energy | 1452.90316437 | Eh |
| Virial Ratio | 2.00427075 | |
| Dispersion correction | -0.032628373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.04617 | -28.51163 | -0.46546 |
| y | -4.76132 | 5.83903 | 1.07771 |
| z | 0.98373 | -2.46762 | -1.48390 |
| μ [Debye] | 4.80935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.10814837 | Eh |
| Final Single Point Energy | -1459.14077675 | |
| Nuclear Repulsion | 3254.973338 | Eh |
| Dispersion correction | -0.032628373 | Eh |
Report data
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