GENERAL INFO
| Title: | Cyphenothrin_RR_CONF367_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420502 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.342958 |
| O1 | C15 | 1.420894 |
| O2 | C11 | 1.206433 |
| O3 | C23 | 1.369949 |
| O3 | C20 | 1.362253 |
| N4 | C17 | 1.148658 |
| C5 | C6 | 1.488106 |
| C5 | C9 | 1.511098 |
| C5 | C7 | 1.521287 |
| C5 | C8 | 1.510087 |
| C6 | H29 | 1.086477 |
| C6 | C7 | 1.528258 |
| C6 | C10 | 1.484259 |
| C7 | H30 | 1.084019 |
| C7 | C11 | 1.468130 |
| C8 | H33 | 1.091692 |
| C8 | H31 | 1.087137 |
| C8 | H32 | 1.092050 |
| C9 | H35 | 1.090108 |
| C9 | H36 | 1.091698 |
| C9 | H34 | 1.091937 |
| C10 | H37 | 1.086290 |
| C10 | C12 | 1.336255 |
| C12 | C14 | 1.497461 |
| C12 | C13 | 1.498077 |
| C13 | H39 | 1.088811 |
| C13 | H40 | 1.092947 |
| C13 | H38 | 1.093603 |
| C14 | H41 | 1.090063 |
| C14 | H42 | 1.093370 |
| C14 | H43 | 1.093372 |
| C15 | C16 | 1.510625 |
| C15 | H44 | 1.094441 |
| C15 | C17 | 1.464513 |
| C16 | C18 | 1.389166 |
| C16 | C19 | 1.386463 |
| C18 | H45 | 1.084011 |
| C18 | C20 | 1.386005 |
| C19 | C21 | 1.388011 |
| C19 | H46 | 1.082414 |
| C20 | C22 | 1.391168 |
| C21 | C22 | 1.385822 |
| C21 | H47 | 1.081960 |
| C22 | H48 | 1.082475 |
| C23 | C25 | 1.389373 |
| C23 | C24 | 1.386595 |
| C24 | H49 | 1.083041 |
| C24 | C26 | 1.387972 |
| C25 | C27 | 1.387036 |
| C25 | H50 | 1.083154 |
| C26 | C28 | 1.387765 |
| C26 | H51 | 1.082391 |
| C27 | C28 | 1.388916 |
| C27 | H52 | 1.082381 |
| C28 | H53 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.03046266Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10303105 | Eh |
| Nuclear Repulsion | 2527.19218767 | Eh |
| Electronic Energy | -3737.29521872 | Eh |
| One Electron Energy | -6665.60334107 | Eh |
| Two Electron Energy | 2928.30812234 | Eh |
| Potential Energy | -2414.81518975 | Eh |
| Kinetic Energy | 1204.71215870 | Eh |
| Virial Ratio | 2.00447482 | |
| Dispersion correction | -0.028329859 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.06068 | -22.87057 | 1.19010 |
| y | 10.69402 | -11.52555 | -0.83153 |
| z | -3.39023 | 2.44760 | -0.94263 |
| μ [Debye] | 4.39984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10303105 | Eh |
| Final Single Point Energy | -1210.13136091 | |
| CPCM Dielectric | -0.03046266 | Eh |
| Nuclear Repulsion | 2527.19218767 | Eh |
| Dispersion correction | -0.028329859 | Eh |
Report data
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