GENERAL INFO
| Title: | Cyphenothrin_RS_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413395 |
| 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 | 1.424439 |
| O1 | C10 | 1.428603 |
| O2 | C16 | 1.423105 |
| O2 | C13 | 1.346041 |
| O3 | C13 | 1.205032 |
| O4 | C21 | 1.362145 |
| O4 | C24 | 1.369643 |
| N5 | C18 | 1.148210 |
| C6 | C9 | 1.495992 |
| C6 | H30 | 1.085104 |
| C6 | C7 | 1.487622 |
| C6 | C8 | 1.525476 |
| C7 | C11 | 1.508233 |
| C7 | C8 | 1.523304 |
| C7 | C12 | 1.511480 |
| C8 | H31 | 1.083562 |
| C8 | C13 | 1.468627 |
| C9 | C10 | 1.464233 |
| C9 | H32 | 1.088189 |
| C10 | C14 | 1.504291 |
| C10 | C15 | 1.504976 |
| C11 | H34 | 1.085790 |
| C11 | H33 | 1.091546 |
| C11 | H35 | 1.091446 |
| C12 | H36 | 1.090620 |
| C12 | H38 | 1.091659 |
| C12 | H37 | 1.091722 |
| C14 | H40 | 1.091288 |
| C14 | H41 | 1.091138 |
| C14 | H39 | 1.090140 |
| C15 | H44 | 1.092064 |
| C15 | H43 | 1.091116 |
| C15 | H42 | 1.089407 |
| C16 | H45 | 1.094487 |
| C16 | C17 | 1.511234 |
| C16 | C18 | 1.464149 |
| C17 | C20 | 1.387047 |
| C17 | C19 | 1.390407 |
| C19 | H46 | 1.084561 |
| C19 | C21 | 1.388127 |
| C20 | H47 | 1.082311 |
| C20 | C22 | 1.387763 |
| C21 | C23 | 1.390242 |
| C22 | H48 | 1.082078 |
| C22 | C23 | 1.384477 |
| C23 | H49 | 1.082843 |
| C24 | C25 | 1.387815 |
| C24 | C26 | 1.389802 |
| C25 | C27 | 1.387730 |
| C25 | H50 | 1.083594 |
| C26 | C28 | 1.387418 |
| C26 | H51 | 1.083105 |
| C27 | H52 | 1.082638 |
| C27 | C29 | 1.388206 |
| C28 | C29 | 1.388774 |
| C28 | H53 | 1.082672 |
| C29 | H54 | 1.082153 |
Solvation input
| CPCM Dielectric | -0.03420980Eh |
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 | -1285.32845452 | Eh |
| Nuclear Repulsion | 2775.52502633 | Eh |
| Electronic Energy | -4060.85348085 | Eh |
| One Electron Energy | -7265.02933503 | Eh |
| Two Electron Energy | 3204.17585418 | Eh |
| Potential Energy | -2564.99971822 | Eh |
| Kinetic Energy | 1279.67126371 | Eh |
| Virial Ratio | 2.00442082 | |
| Dispersion correction | -0.031082097 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.69065 | 16.35560 | -0.33505 |
| y | 12.05519 | -11.92014 | 0.13504 |
| z | -5.14917 | 5.17489 | 0.02572 |
| μ [Debye] | 0.92052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32845452 | Eh |
| Final Single Point Energy | -1285.35953661 | |
| CPCM Dielectric | -0.0342098 | Eh |
| Nuclear Repulsion | 2775.52502633 | Eh |
| Dispersion correction | -0.031082097 | Eh |
Report data
This HTML file
