GENERAL INFO
| Title: | Cyphenothrin_RR_CONF404_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413670 |
| 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 | 1.422400 |
| O1 | C11 | 1.343167 |
| O2 | C11 | 1.206843 |
| O3 | C20 | 1.364757 |
| O3 | C23 | 1.370220 |
| N4 | C17 | 1.148290 |
| C5 | C9 | 1.511464 |
| C5 | C8 | 1.510427 |
| C5 | C6 | 1.488471 |
| C5 | C7 | 1.519061 |
| C6 | H29 | 1.086291 |
| C6 | C10 | 1.482210 |
| C6 | C7 | 1.533037 |
| C7 | C11 | 1.467029 |
| C7 | H30 | 1.083958 |
| C8 | H32 | 1.091992 |
| C8 | H33 | 1.091604 |
| C8 | H31 | 1.087212 |
| C9 | H36 | 1.091658 |
| C9 | H34 | 1.091927 |
| C9 | H35 | 1.089975 |
| C10 | H37 | 1.086010 |
| C10 | C12 | 1.336460 |
| C12 | C13 | 1.500153 |
| C12 | C14 | 1.497219 |
| C13 | H40 | 1.089493 |
| C13 | H38 | 1.091839 |
| C13 | H39 | 1.094027 |
| C14 | H43 | 1.093425 |
| C14 | H42 | 1.093412 |
| C14 | H41 | 1.090055 |
| C15 | C17 | 1.464244 |
| C15 | H44 | 1.094261 |
| C15 | C16 | 1.509758 |
| C16 | C19 | 1.387251 |
| C16 | C18 | 1.389998 |
| C18 | H45 | 1.084301 |
| C18 | C20 | 1.386591 |
| C19 | H46 | 1.082232 |
| C19 | C21 | 1.387924 |
| C20 | C22 | 1.388769 |
| C21 | H47 | 1.081880 |
| C21 | C22 | 1.385315 |
| C22 | H48 | 1.082665 |
| C23 | C25 | 1.389953 |
| C23 | C24 | 1.387470 |
| C24 | C26 | 1.387698 |
| C24 | H49 | 1.082894 |
| C25 | C27 | 1.387226 |
| C25 | H50 | 1.082975 |
| C26 | C28 | 1.387856 |
| C26 | H51 | 1.082423 |
| C27 | C28 | 1.388511 |
| C27 | H52 | 1.082399 |
| C28 | H53 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03018042Eh |
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 | -1210.10255353 | Eh |
| Nuclear Repulsion | 2576.89078261 | Eh |
| Electronic Energy | -3786.99333614 | Eh |
| One Electron Energy | -6764.97923041 | Eh |
| Two Electron Energy | 2977.98589427 | Eh |
| Potential Energy | -2414.81061907 | Eh |
| Kinetic Energy | 1204.70806554 | Eh |
| Virial Ratio | 2.00447784 | |
| Dispersion correction | -0.029077984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.15226 | -23.08142 | 1.07084 |
| y | 10.58309 | -10.78020 | -0.19711 |
| z | -5.95883 | 5.22032 | -0.73850 |
| μ [Debye] | 3.34411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10255353 | Eh |
| Final Single Point Energy | -1210.13163151 | |
| CPCM Dielectric | -0.03018042 | Eh |
| Nuclear Repulsion | 2576.89078261 | Eh |
| Dispersion correction | -0.029077984 | Eh |
Report data
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