GENERAL INFO
| Title: | Cyphenothrin_RS_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420203 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424821 |
| O1 | C10 | 1.428083 |
| O2 | C16 | 1.427076 |
| O2 | C13 | 1.341419 |
| O3 | C13 | 1.205833 |
| O4 | C21 | 1.359700 |
| O4 | C24 | 1.374254 |
| N5 | C18 | 1.148389 |
| C6 | H30 | 1.085600 |
| C6 | C9 | 1.495752 |
| C6 | C7 | 1.490278 |
| C6 | C8 | 1.516985 |
| C7 | C8 | 1.525052 |
| C7 | C11 | 1.508691 |
| C7 | C12 | 1.510332 |
| C8 | H31 | 1.083831 |
| C8 | C13 | 1.470234 |
| C9 | H32 | 1.088511 |
| C9 | C10 | 1.464169 |
| C10 | C14 | 1.504404 |
| C10 | C15 | 1.504851 |
| C11 | H34 | 1.091877 |
| C11 | H35 | 1.091370 |
| C11 | H33 | 1.086448 |
| C12 | H38 | 1.091822 |
| C12 | H37 | 1.091924 |
| C12 | H36 | 1.090720 |
| C14 | H39 | 1.089809 |
| C14 | H40 | 1.090535 |
| C14 | H41 | 1.092327 |
| C15 | H44 | 1.091301 |
| C15 | H42 | 1.092047 |
| C15 | H43 | 1.088933 |
| C16 | C17 | 1.510151 |
| C16 | C18 | 1.464094 |
| C16 | H45 | 1.094114 |
| C17 | C20 | 1.385371 |
| C17 | C19 | 1.392897 |
| C19 | H46 | 1.083647 |
| C19 | C21 | 1.387271 |
| C20 | C22 | 1.389253 |
| C20 | H47 | 1.081831 |
| C21 | C23 | 1.392972 |
| C22 | C23 | 1.382312 |
| C22 | H48 | 1.082021 |
| C23 | H49 | 1.082862 |
| C24 | C26 | 1.387663 |
| C24 | C25 | 1.385593 |
| C25 | H50 | 1.082894 |
| C25 | C27 | 1.388878 |
| C26 | C28 | 1.387128 |
| C26 | H51 | 1.083113 |
| C27 | H52 | 1.082370 |
| C27 | C29 | 1.387745 |
| C28 | H53 | 1.082385 |
| C28 | C29 | 1.389160 |
| C29 | H54 | 1.082161 |
Solvation input
| CPCM Dielectric | -0.03582475Eh |
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 | -1285.32564521 | Eh |
| Nuclear Repulsion | 2812.09936354 | Eh |
| Electronic Energy | -4097.42500875 | Eh |
| One Electron Energy | -7337.73938714 | Eh |
| Two Electron Energy | 3240.31437839 | Eh |
| Potential Energy | -2565.01120133 | Eh |
| Kinetic Energy | 1279.68555612 | Eh |
| Virial Ratio | 2.00440740 | |
| Dispersion correction | -0.032360377 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.42489 | 14.25107 | -0.17382 |
| y | 13.85113 | -13.84271 | 0.00842 |
| z | 0.54880 | 0.85471 | 1.40351 |
| μ [Debye] | 3.59476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32564521 | Eh |
| Final Single Point Energy | -1285.35800559 | |
| CPCM Dielectric | -0.03582475 | Eh |
| Nuclear Repulsion | 2812.09936354 | Eh |
| Dispersion correction | -0.032360377 | Eh |
Report data
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