GENERAL INFO
| Title: | coumoxystrobin_CONF315_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422981 |
| 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 | 1.353546 |
| O1 | C13 | 1.350333 |
| O2 | C18 | 1.341997 |
| O2 | C21 | 1.412419 |
| O3 | C14 | 1.208862 |
| O4 | C29 | 1.328536 |
| O4 | C31 | 1.425079 |
| O5 | C30 | 1.322390 |
| O5 | C32 | 1.424724 |
| O6 | C29 | 1.213542 |
| C7 | H33 | 1.091805 |
| C7 | H34 | 1.089429 |
| C7 | C8 | 1.502239 |
| C7 | C9 | 1.533607 |
| C8 | C10 | 1.359914 |
| C8 | C14 | 1.456498 |
| C9 | H35 | 1.094213 |
| C9 | H36 | 1.093360 |
| C9 | C12 | 1.522750 |
| C10 | C11 | 1.448373 |
| C10 | C15 | 1.493439 |
| C11 | C16 | 1.398784 |
| C11 | C13 | 1.394295 |
| C12 | C20 | 1.521159 |
| C12 | H38 | 1.094333 |
| C12 | H37 | 1.094537 |
| C13 | C17 | 1.380598 |
| C15 | H39 | 1.084568 |
| C15 | H41 | 1.091825 |
| C15 | H40 | 1.091710 |
| C16 | H42 | 1.081583 |
| C16 | C19 | 1.379934 |
| C17 | H43 | 1.083058 |
| C17 | C18 | 1.388710 |
| C18 | C19 | 1.399135 |
| C19 | H44 | 1.081051 |
| C20 | H45 | 1.091921 |
| C20 | H47 | 1.091131 |
| C20 | H46 | 1.091953 |
| C21 | H48 | 1.095175 |
| C21 | H49 | 1.091349 |
| C21 | C22 | 1.511792 |
| C22 | C24 | 1.395102 |
| C22 | C23 | 1.401005 |
| C23 | C25 | 1.398164 |
| C23 | C26 | 1.482471 |
| C24 | H50 | 1.084213 |
| C24 | C27 | 1.383302 |
| C25 | C28 | 1.383177 |
| C25 | H51 | 1.083190 |
| C26 | C30 | 1.344152 |
| C26 | C29 | 1.469073 |
| C27 | C28 | 1.387774 |
| C27 | H52 | 1.082377 |
| C28 | H53 | 1.082497 |
| C30 | H54 | 1.087772 |
| C31 | H55 | 1.090264 |
| C31 | H56 | 1.087187 |
| C31 | H57 | 1.091636 |
| C32 | H60 | 1.087030 |
| C32 | H59 | 1.091591 |
| C32 | H58 | 1.091220 |
Solvation input
| CPCM Dielectric | -0.04699770Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1459.13255914 | Eh |
| Nuclear Repulsion | 3405.84726609 | Eh |
| Electronic Energy | -4864.97982524 | Eh |
| One Electron Energy | -8763.32424466 | Eh |
| Two Electron Energy | 3898.34441943 | Eh |
| Potential Energy | -2911.97468318 | Eh |
| Kinetic Energy | 1452.84212404 | Eh |
| Virial Ratio | 2.00432974 | |
| Dispersion correction | -0.038152473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.71263 | -17.09159 | -2.37895 |
| y | 2.31667 | 0.60725 | 2.92392 |
| z | 21.55185 | -20.89250 | 0.65935 |
| μ [Debye] | 9.72665 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1459.13255914 | Eh |
| Final Single Point Energy | -1459.17071162 | |
| CPCM Dielectric | -0.0469977 | Eh |
| Nuclear Repulsion | 3405.84726609 | Eh |
| Dispersion correction | -0.038152473 | Eh |
Report data
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