GENERAL INFO
| Title: | coumoxystrobin_CONF207_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423185 |
| 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 | 1.358448 |
| O1 | C13 | 1.346815 |
| O2 | C18 | 1.340122 |
| O2 | C21 | 1.418448 |
| O3 | C14 | 1.202356 |
| O4 | C29 | 1.338494 |
| O4 | C31 | 1.419153 |
| O5 | C30 | 1.323698 |
| O5 | C32 | 1.419500 |
| O6 | C29 | 1.204181 |
| C7 | H34 | 1.090955 |
| C7 | C9 | 1.529291 |
| C7 | C8 | 1.501386 |
| C7 | H33 | 1.091783 |
| C8 | C10 | 1.356753 |
| C8 | C14 | 1.461352 |
| C9 | H36 | 1.093400 |
| C9 | C12 | 1.523072 |
| C9 | H35 | 1.095187 |
| C10 | C15 | 1.496921 |
| C10 | C11 | 1.446234 |
| C11 | C13 | 1.390423 |
| C11 | C16 | 1.402499 |
| C12 | H38 | 1.093801 |
| C12 | C20 | 1.521642 |
| C12 | H37 | 1.094581 |
| C13 | C17 | 1.386599 |
| C15 | H41 | 1.091535 |
| C15 | H39 | 1.085302 |
| C15 | H40 | 1.091313 |
| C16 | H42 | 1.081536 |
| C16 | C19 | 1.373412 |
| C17 | C18 | 1.385640 |
| C17 | H43 | 1.078885 |
| C18 | C19 | 1.402673 |
| C19 | H44 | 1.081535 |
| C20 | H46 | 1.091251 |
| C20 | H47 | 1.091001 |
| C20 | H45 | 1.090110 |
| C21 | C22 | 1.507840 |
| C21 | H49 | 1.090116 |
| C21 | H48 | 1.094309 |
| C22 | C23 | 1.396838 |
| C22 | C24 | 1.391374 |
| C23 | C26 | 1.483010 |
| C23 | C25 | 1.392707 |
| C24 | C27 | 1.383687 |
| C24 | H50 | 1.082546 |
| C25 | H51 | 1.082253 |
| C25 | C28 | 1.383402 |
| C26 | C30 | 1.345546 |
| C26 | C29 | 1.470657 |
| C27 | H52 | 1.082053 |
| C27 | C28 | 1.386101 |
| C28 | H53 | 1.081905 |
| C30 | H54 | 1.087492 |
| C31 | H55 | 1.090574 |
| C31 | H56 | 1.090144 |
| C31 | H57 | 1.087014 |
| C32 | H59 | 1.091279 |
| C32 | H60 | 1.092535 |
| C32 | H58 | 1.085032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.11117757 | Eh |
| Nuclear Repulsion | 3222.86667696 | Eh |
| Electronic Energy | -4681.97785452 | Eh |
| One Electron Energy | -8396.26402575 | Eh |
| Two Electron Energy | 3714.28617122 | Eh |
| Potential Energy | -2912.01469944 | Eh |
| Kinetic Energy | 1452.90352187 | Eh |
| Virial Ratio | 2.00427259 | |
| Dispersion correction | -0.031708903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.13158 | -34.49292 | 0.63866 |
| y | -5.77316 | 5.79337 | 0.02021 |
| z | -5.04879 | 5.57202 | 0.52323 |
| μ [Debye] | 2.09920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.11117757 | Eh |
| Final Single Point Energy | -1459.14288647 | |
| Nuclear Repulsion | 3222.86667696 | Eh |
| Dispersion correction | -0.031708903 | Eh |
Report data
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