GENERAL INFO
| Title: | Cypermethrin_zeta_CONF359_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421025 |
| 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 | 1.719427 |
| Cl2 | C14 | 1.719675 |
| O3 | C15 | 1.423371 |
| O3 | C13 | 1.344730 |
| O4 | C13 | 1.204300 |
| O5 | C20 | 1.360548 |
| O5 | C23 | 1.370634 |
| N6 | C17 | 1.148051 |
| C7 | C9 | 1.522209 |
| C7 | C8 | 1.489137 |
| C7 | C10 | 1.508689 |
| C7 | C11 | 1.509475 |
| C8 | C9 | 1.514731 |
| C8 | C12 | 1.479257 |
| C8 | H29 | 1.087603 |
| C9 | H30 | 1.083855 |
| C9 | C13 | 1.470017 |
| C10 | H31 | 1.091609 |
| C10 | H33 | 1.091364 |
| C10 | H32 | 1.087058 |
| C11 | H36 | 1.091838 |
| C11 | H35 | 1.090639 |
| C11 | H34 | 1.091291 |
| C12 | C14 | 1.325066 |
| C12 | H37 | 1.084273 |
| C15 | C16 | 1.508647 |
| C15 | C17 | 1.464667 |
| C15 | H38 | 1.093898 |
| C16 | C19 | 1.387402 |
| C16 | C18 | 1.388961 |
| C18 | H39 | 1.084519 |
| C18 | C20 | 1.386976 |
| C19 | H40 | 1.082367 |
| C19 | C21 | 1.387602 |
| C20 | C22 | 1.391620 |
| C21 | H41 | 1.082015 |
| C21 | C22 | 1.385740 |
| C22 | H42 | 1.082330 |
| C23 | C24 | 1.386356 |
| C23 | C25 | 1.389068 |
| C24 | H43 | 1.082869 |
| C24 | C26 | 1.388257 |
| C25 | H44 | 1.083183 |
| C25 | C27 | 1.387166 |
| C26 | H45 | 1.082363 |
| C26 | C28 | 1.387526 |
| C27 | C28 | 1.389047 |
| C27 | H46 | 1.082338 |
| C28 | H47 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.02994042Eh |
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 | -2050.68428129 | Eh |
| Nuclear Repulsion | 2715.18340696 | Eh |
| Electronic Energy | -4765.86768825 | Eh |
| One Electron Energy | -8206.07048209 | Eh |
| Two Electron Energy | 3440.20279384 | Eh |
| Potential Energy | -4095.17072051 | Eh |
| Kinetic Energy | 2044.48643922 | Eh |
| Virial Ratio | 2.00303149 | |
| Dispersion correction | -0.023783829 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.87459 | 1.86581 | -1.00878 |
| y | -26.82716 | 26.52152 | -0.30565 |
| z | 34.75221 | -31.72860 | 3.02361 |
| μ [Debye] | 8.13903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68428129 | Eh |
| Final Single Point Energy | -2050.70806512 | |
| CPCM Dielectric | -0.02994042 | Eh |
| Nuclear Repulsion | 2715.18340696 | Eh |
| Dispersion correction | -0.023783829 | Eh |
Report data
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