GENERAL INFO
| Title: | Cypermethrin_zeta_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421012 |
| 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 | 1.720851 |
| Cl2 | C14 | 1.722066 |
| O3 | C15 | 1.422309 |
| O3 | C13 | 1.340741 |
| O4 | C13 | 1.204082 |
| O5 | C20 | 1.364432 |
| O5 | C23 | 1.371948 |
| N6 | C17 | 1.148792 |
| C7 | C10 | 1.508258 |
| C7 | C8 | 1.500951 |
| C7 | C11 | 1.509435 |
| C7 | C9 | 1.517600 |
| C8 | H29 | 1.084404 |
| C8 | C12 | 1.469564 |
| C8 | C9 | 1.514731 |
| C9 | H30 | 1.084291 |
| C9 | C13 | 1.473409 |
| C10 | H31 | 1.087942 |
| C10 | H33 | 1.091557 |
| C10 | H32 | 1.091739 |
| C11 | H35 | 1.091583 |
| C11 | H34 | 1.089642 |
| C11 | H36 | 1.091294 |
| C12 | H37 | 1.083583 |
| C12 | C14 | 1.326309 |
| C15 | C16 | 1.511364 |
| C15 | H38 | 1.092395 |
| C15 | C17 | 1.467863 |
| C16 | C19 | 1.389746 |
| C16 | C18 | 1.390454 |
| C18 | C20 | 1.387157 |
| C18 | H39 | 1.081669 |
| C19 | C21 | 1.387354 |
| C19 | H40 | 1.082761 |
| C20 | C22 | 1.388314 |
| C21 | H41 | 1.081939 |
| C21 | C22 | 1.385007 |
| C22 | H42 | 1.082697 |
| C23 | C24 | 1.390396 |
| C23 | C25 | 1.386440 |
| C24 | H43 | 1.083124 |
| C24 | C26 | 1.387080 |
| C25 | C27 | 1.388243 |
| C25 | H44 | 1.082636 |
| C26 | H45 | 1.082535 |
| C26 | C28 | 1.389163 |
| C27 | H46 | 1.082357 |
| C27 | C28 | 1.387351 |
| C28 | H47 | 1.081442 |
Solvation input
| CPCM Dielectric | -0.03391416Eh |
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 | -2050.68207886 | Eh |
| Nuclear Repulsion | 2881.57324306 | Eh |
| Electronic Energy | -4932.25532192 | Eh |
| One Electron Energy | -8539.02110400 | Eh |
| Two Electron Energy | 3606.76578207 | Eh |
| Potential Energy | -4095.15554180 | Eh |
| Kinetic Energy | 2044.47346294 | Eh |
| Virial Ratio | 2.00303678 | |
| Dispersion correction | -0.027226069 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.06714 | -15.83991 | 0.22723 |
| y | 8.36135 | -7.31399 | 1.04736 |
| z | -0.86698 | 3.64644 | 2.77946 |
| μ [Debye] | 7.57183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68207886 | Eh |
| Final Single Point Energy | -2050.70930493 | |
| CPCM Dielectric | -0.03391416 | Eh |
| Nuclear Repulsion | 2881.57324306 | Eh |
| Dispersion correction | -0.027226069 | Eh |
Report data
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