GENERAL INFO
| Title: | Cyphenothrin_RR_CONF653_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420427 |
| 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 | 1.421282 |
| O1 | C11 | 1.342912 |
| O2 | C11 | 1.206413 |
| O3 | C20 | 1.362411 |
| O3 | C23 | 1.370636 |
| N4 | C17 | 1.148312 |
| C5 | C9 | 1.510442 |
| C5 | C8 | 1.509954 |
| C5 | C7 | 1.522211 |
| C5 | C6 | 1.488711 |
| C6 | C10 | 1.483957 |
| C6 | H29 | 1.086133 |
| C6 | C7 | 1.526208 |
| C7 | H30 | 1.083992 |
| C7 | C11 | 1.468336 |
| C8 | H31 | 1.091781 |
| C8 | H33 | 1.091939 |
| C8 | H32 | 1.087503 |
| C9 | H36 | 1.092032 |
| C9 | H35 | 1.091620 |
| C9 | H34 | 1.089921 |
| C10 | H37 | 1.086114 |
| C10 | C12 | 1.335897 |
| C12 | C14 | 1.497699 |
| C12 | C13 | 1.498172 |
| C13 | H39 | 1.089157 |
| C13 | H40 | 1.093103 |
| C13 | H38 | 1.094091 |
| C14 | H42 | 1.090045 |
| C14 | H43 | 1.093463 |
| C14 | H41 | 1.093326 |
| C15 | H44 | 1.094466 |
| C15 | C17 | 1.464781 |
| C15 | C16 | 1.510623 |
| C16 | C18 | 1.386301 |
| C16 | C19 | 1.390787 |
| C18 | H45 | 1.083432 |
| C18 | C20 | 1.390520 |
| C19 | H46 | 1.083068 |
| C19 | C21 | 1.385101 |
| C20 | C22 | 1.387408 |
| C21 | H47 | 1.081999 |
| C21 | C22 | 1.386922 |
| C22 | H48 | 1.082660 |
| C23 | C24 | 1.389556 |
| C23 | C25 | 1.386607 |
| C24 | C26 | 1.386950 |
| C24 | H49 | 1.083232 |
| C25 | H50 | 1.082826 |
| C25 | C27 | 1.388006 |
| C26 | H51 | 1.082396 |
| C26 | C28 | 1.389093 |
| C27 | C28 | 1.387625 |
| C27 | H52 | 1.082343 |
| C28 | H53 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03035106Eh |
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 | -1210.10327761 | Eh |
| Nuclear Repulsion | 2492.40713820 | Eh |
| Electronic Energy | -3702.51041581 | Eh |
| One Electron Energy | -6596.01561401 | Eh |
| Two Electron Energy | 2893.50519820 | Eh |
| Potential Energy | -2414.81718512 | Eh |
| Kinetic Energy | 1204.71390751 | Eh |
| Virial Ratio | 2.00447357 | |
| Dispersion correction | -0.027324687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.94163 | -16.89627 | 1.04536 |
| y | 22.21490 | -22.10934 | 0.10557 |
| z | 12.46895 | -11.85851 | 0.61044 |
| μ [Debye] | 3.08864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10327761 | Eh |
| Final Single Point Energy | -1210.1306023 | |
| CPCM Dielectric | -0.03035106 | Eh |
| Nuclear Repulsion | 2492.4071382 | Eh |
| Dispersion correction | -0.027324687 | Eh |
Report data
This HTML file
