GENERAL INFO
| Title: | Cypermethrin_zeta_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421005 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719544 |
| Cl2 | C14 | 1.720531 |
| O3 | C15 | 1.413277 |
| O3 | C13 | 1.347153 |
| O4 | C13 | 1.203273 |
| O5 | C20 | 1.359317 |
| O5 | C23 | 1.373010 |
| N6 | C17 | 1.148282 |
| C7 | C9 | 1.524647 |
| C7 | C8 | 1.490241 |
| C7 | C11 | 1.509145 |
| C7 | C10 | 1.507756 |
| C8 | C9 | 1.509249 |
| C8 | H29 | 1.087737 |
| C8 | C12 | 1.479880 |
| C9 | H30 | 1.084063 |
| C9 | C13 | 1.469317 |
| C10 | H32 | 1.091721 |
| C10 | H31 | 1.091446 |
| C10 | H33 | 1.087869 |
| C11 | H35 | 1.091865 |
| C11 | H34 | 1.092051 |
| C11 | H36 | 1.090911 |
| C12 | H37 | 1.084293 |
| C12 | C14 | 1.325291 |
| C15 | C17 | 1.466338 |
| C15 | H38 | 1.095969 |
| C15 | C16 | 1.516475 |
| C16 | C19 | 1.386877 |
| C16 | C18 | 1.389274 |
| C18 | H39 | 1.081986 |
| C18 | C20 | 1.390276 |
| C19 | H40 | 1.083298 |
| C19 | C21 | 1.387201 |
| C20 | C22 | 1.391114 |
| C21 | H41 | 1.082095 |
| C21 | C22 | 1.383496 |
| C22 | H42 | 1.082790 |
| C23 | C24 | 1.386194 |
| C23 | C25 | 1.388363 |
| C24 | H43 | 1.082967 |
| C24 | C26 | 1.388486 |
| C25 | H44 | 1.083111 |
| C25 | C27 | 1.387352 |
| C26 | C28 | 1.387701 |
| C26 | H45 | 1.082394 |
| C27 | C28 | 1.389327 |
| C27 | H46 | 1.082299 |
| C28 | H47 | 1.082174 |
Solvation input
| CPCM Dielectric | -0.03051286Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68342918 | Eh |
| Nuclear Repulsion | 2847.53077859 | Eh |
| Electronic Energy | -4898.21420777 | Eh |
| One Electron Energy | -8470.31943896 | Eh |
| Two Electron Energy | 3572.10523119 | Eh |
| Potential Energy | -4095.14983752 | Eh |
| Kinetic Energy | 2044.46640833 | Eh |
| Virial Ratio | 2.00304090 | |
| Dispersion correction | -0.027588901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.60901 | 1.02063 | -1.58838 |
| y | -30.20183 | 29.64803 | -0.55380 |
| z | 21.38780 | -19.60376 | 1.78404 |
| μ [Debye] | 6.23257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68342918 | Eh |
| Final Single Point Energy | -2050.71101809 | |
| CPCM Dielectric | -0.03051286 | Eh |
| Nuclear Repulsion | 2847.53077859 | Eh |
| Dispersion correction | -0.027588901 | Eh |
Report data
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