GENERAL INFO
| Title: | Cypermethrin_zeta_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458192 |
| 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 | 1.721785 |
| Cl2 | C14 | 1.722762 |
| O3 | C13 | 1.345296 |
| O3 | C15 | 1.419580 |
| O4 | C13 | 1.202834 |
| O5 | C23 | 1.370374 |
| O5 | C20 | 1.361784 |
| N6 | C17 | 1.148414 |
| C7 | C9 | 1.518648 |
| C7 | C11 | 1.508988 |
| C7 | C8 | 1.503943 |
| C7 | C10 | 1.509161 |
| C8 | C9 | 1.511038 |
| C8 | C12 | 1.467737 |
| C8 | H29 | 1.084066 |
| C9 | C13 | 1.472822 |
| C9 | H30 | 1.084499 |
| C10 | H33 | 1.092095 |
| C10 | H32 | 1.087993 |
| C10 | H31 | 1.091630 |
| C11 | H36 | 1.089364 |
| C11 | H34 | 1.091710 |
| C11 | H35 | 1.091417 |
| C12 | C14 | 1.326999 |
| C12 | H37 | 1.083599 |
| C15 | C17 | 1.464651 |
| C15 | C16 | 1.513155 |
| C15 | H38 | 1.095380 |
| C16 | C18 | 1.387929 |
| C16 | C19 | 1.386836 |
| C18 | H39 | 1.083550 |
| C18 | C20 | 1.386811 |
| C19 | H40 | 1.082556 |
| C19 | C21 | 1.387523 |
| C20 | C22 | 1.390573 |
| C21 | C22 | 1.386097 |
| C21 | H41 | 1.082025 |
| C22 | H42 | 1.082378 |
| C23 | C24 | 1.389107 |
| C23 | C25 | 1.386558 |
| C24 | H43 | 1.083129 |
| C24 | C26 | 1.386987 |
| C25 | H44 | 1.082878 |
| C25 | C27 | 1.388071 |
| C26 | H45 | 1.082304 |
| C26 | C28 | 1.388973 |
| C27 | H46 | 1.082395 |
| C27 | C28 | 1.387647 |
| C28 | H47 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03157479Eh |
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 | -2050.68603752 | Eh |
| Nuclear Repulsion | 2713.72987200 | Eh |
| Electronic Energy | -4764.41590953 | Eh |
| One Electron Energy | -8202.79723926 | Eh |
| Two Electron Energy | 3438.38132973 | Eh |
| Potential Energy | -4095.15951826 | Eh |
| Kinetic Energy | 2044.47348074 | Eh |
| Virial Ratio | 2.00303871 | |
| Dispersion correction | -0.024544672 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.78004 | -2.66839 | -0.88835 |
| y | -42.66948 | 41.22389 | -1.44558 |
| z | 4.12172 | -3.23962 | 0.88210 |
| μ [Debye] | 4.86074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68603752 | Eh |
| Final Single Point Energy | -2050.7105822 | |
| CPCM Dielectric | -0.03157479 | Eh |
| Nuclear Repulsion | 2713.729872 | Eh |
| Dispersion correction | -0.024544672 | Eh |
Report data
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