GENERAL INFO
| Title: | Cyphenothrin_RR_CONF816_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413576 |
| 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 | C15 | 1.416225 |
| O1 | C11 | 1.348151 |
| O2 | C11 | 1.206153 |
| O3 | C20 | 1.362777 |
| O3 | C23 | 1.370576 |
| N4 | C17 | 1.148531 |
| C5 | C6 | 1.484961 |
| C5 | C8 | 1.508939 |
| C5 | C9 | 1.509971 |
| C5 | C7 | 1.525011 |
| C6 | C10 | 1.482424 |
| C6 | H29 | 1.088386 |
| C6 | C7 | 1.525433 |
| C7 | H30 | 1.083846 |
| C7 | C11 | 1.465169 |
| C8 | H32 | 1.091854 |
| C8 | H31 | 1.087597 |
| C8 | H33 | 1.091779 |
| C9 | H34 | 1.091547 |
| C9 | H35 | 1.092030 |
| C9 | H36 | 1.090177 |
| C10 | H37 | 1.086043 |
| C10 | C12 | 1.335922 |
| C12 | C14 | 1.496311 |
| C12 | C13 | 1.503880 |
| C13 | H39 | 1.089937 |
| C13 | H38 | 1.093113 |
| C13 | H40 | 1.092788 |
| C14 | H41 | 1.090168 |
| C14 | H43 | 1.093295 |
| C14 | H42 | 1.093429 |
| C15 | C17 | 1.470465 |
| C15 | C16 | 1.508915 |
| C15 | H44 | 1.094489 |
| C16 | C19 | 1.387218 |
| C16 | C18 | 1.389707 |
| C18 | H45 | 1.083771 |
| C18 | C20 | 1.386803 |
| C19 | H46 | 1.082514 |
| C19 | C21 | 1.387925 |
| C20 | C22 | 1.391663 |
| C21 | C22 | 1.384574 |
| C21 | H47 | 1.081946 |
| C22 | H48 | 1.082526 |
| C23 | C24 | 1.387093 |
| C23 | C25 | 1.389808 |
| C24 | C26 | 1.388111 |
| C24 | H49 | 1.082998 |
| C25 | H50 | 1.083184 |
| C25 | C27 | 1.387298 |
| C26 | H51 | 1.082458 |
| C26 | C28 | 1.387932 |
| C27 | H52 | 1.082556 |
| C27 | C28 | 1.388862 |
| C28 | H53 | 1.082092 |
Solvation input
| CPCM Dielectric | -0.03162250Eh |
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 | -1210.10539648 | Eh |
| Nuclear Repulsion | 2416.50708131 | Eh |
| Electronic Energy | -3626.61247779 | Eh |
| One Electron Energy | -6444.53839024 | Eh |
| Two Electron Energy | 2817.92591245 | Eh |
| Potential Energy | -2414.80615563 | Eh |
| Kinetic Energy | 1204.70075916 | Eh |
| Virial Ratio | 2.00448629 | |
| Dispersion correction | -0.024753642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.40624 | -22.44091 | 0.96532 |
| y | 19.35425 | -20.41269 | -1.05844 |
| z | -2.00327 | -0.47808 | -2.48135 |
| μ [Debye] | 7.28271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10539648 | Eh |
| Final Single Point Energy | -1210.13015012 | |
| CPCM Dielectric | -0.0316225 | Eh |
| Nuclear Repulsion | 2416.50708131 | Eh |
| Dispersion correction | -0.024753642 | Eh |
Report data
This HTML file
