GENERAL INFO
| Title: | Cypermethrin_theta_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457683 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720888 |
| Cl2 | C14 | 1.722947 |
| O3 | C15 | 1.428099 |
| O3 | C13 | 1.344260 |
| O4 | C13 | 1.203708 |
| O5 | C20 | 1.358444 |
| O5 | C23 | 1.373997 |
| N6 | C17 | 1.148419 |
| C7 | C8 | 1.501060 |
| C7 | C11 | 1.509486 |
| C7 | C9 | 1.518083 |
| C7 | C10 | 1.509244 |
| C8 | C12 | 1.468185 |
| C8 | H29 | 1.084236 |
| C8 | C9 | 1.517022 |
| C9 | H30 | 1.084067 |
| C9 | C13 | 1.472599 |
| C10 | H32 | 1.087336 |
| C10 | H33 | 1.091864 |
| C10 | H31 | 1.091560 |
| C11 | H35 | 1.089236 |
| C11 | H36 | 1.091824 |
| C11 | H34 | 1.091453 |
| C12 | H37 | 1.083392 |
| C12 | C14 | 1.326928 |
| C15 | C16 | 1.507927 |
| C15 | H38 | 1.093814 |
| C15 | C17 | 1.463557 |
| C16 | C19 | 1.388024 |
| C16 | C18 | 1.391586 |
| C18 | H39 | 1.083477 |
| C18 | C20 | 1.388153 |
| C19 | C21 | 1.388402 |
| C19 | H40 | 1.082377 |
| C20 | C22 | 1.392055 |
| C21 | C22 | 1.383415 |
| C21 | H41 | 1.082165 |
| C22 | H42 | 1.082818 |
| C23 | C24 | 1.385496 |
| C23 | C25 | 1.387983 |
| C24 | H43 | 1.082884 |
| C24 | C26 | 1.388777 |
| C25 | H44 | 1.083118 |
| C25 | C27 | 1.387063 |
| C26 | C28 | 1.387639 |
| C26 | H45 | 1.082355 |
| C27 | C28 | 1.389165 |
| C27 | H46 | 1.082303 |
| C28 | H47 | 1.082134 |
Solvation input
| CPCM Dielectric | -0.02955836Eh |
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 | -2050.68636388 | Eh |
| Nuclear Repulsion | 2686.77500311 | Eh |
| Electronic Energy | -4737.46136699 | Eh |
| One Electron Energy | -8148.89113014 | Eh |
| Two Electron Energy | 3411.42976315 | Eh |
| Potential Energy | -4095.14813531 | Eh |
| Kinetic Energy | 2044.46177144 | Eh |
| Virial Ratio | 2.00304461 | |
| Dispersion correction | -0.023086316 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.43476 | 10.66970 | 0.23494 |
| y | 26.58973 | -26.38124 | 0.20848 |
| z | 23.77092 | -21.60038 | 2.17054 |
| μ [Debye] | 5.57455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68636388 | Eh |
| Final Single Point Energy | -2050.7094502 | |
| CPCM Dielectric | -0.02955836 | Eh |
| Nuclear Repulsion | 2686.77500311 | Eh |
| Dispersion correction | -0.023086316 | Eh |
Report data
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