GENERAL INFO
| Title: | Cypermethrin_zeta_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420990 |
| 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 | 1.722120 |
| Cl2 | C14 | 1.722902 |
| O3 | C13 | 1.342540 |
| O3 | C15 | 1.425291 |
| O4 | C13 | 1.203787 |
| O5 | C20 | 1.365539 |
| O5 | C23 | 1.371898 |
| N6 | C17 | 1.148418 |
| C7 | C10 | 1.509277 |
| C7 | C8 | 1.499620 |
| C7 | C11 | 1.509835 |
| C7 | C9 | 1.516416 |
| C8 | C12 | 1.466951 |
| C8 | H29 | 1.084155 |
| C8 | C9 | 1.519955 |
| C9 | H30 | 1.083962 |
| C9 | C13 | 1.471711 |
| C10 | H31 | 1.091634 |
| C10 | H32 | 1.091442 |
| C10 | H33 | 1.087494 |
| C11 | H34 | 1.091504 |
| C11 | H36 | 1.089490 |
| C11 | H35 | 1.091248 |
| C12 | H37 | 1.083486 |
| C12 | C14 | 1.327236 |
| C15 | H38 | 1.092384 |
| C15 | C17 | 1.466842 |
| C15 | C16 | 1.510431 |
| C16 | C19 | 1.391653 |
| C16 | C18 | 1.386802 |
| C18 | H39 | 1.082376 |
| C18 | C20 | 1.388608 |
| C19 | H40 | 1.082945 |
| C19 | C21 | 1.385362 |
| C20 | C22 | 1.386334 |
| C21 | C22 | 1.387310 |
| C21 | H41 | 1.081963 |
| C22 | H42 | 1.082764 |
| C23 | C25 | 1.386778 |
| C23 | C24 | 1.390328 |
| C24 | H43 | 1.083012 |
| C24 | C26 | 1.386899 |
| C25 | H44 | 1.082825 |
| C25 | C27 | 1.388047 |
| C26 | H45 | 1.082393 |
| C26 | C28 | 1.388466 |
| C27 | H46 | 1.082395 |
| C27 | C28 | 1.387510 |
| C28 | H47 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03322963Eh |
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 | -2050.68405874 | Eh |
| Nuclear Repulsion | 2857.48045813 | Eh |
| Electronic Energy | -4908.16451687 | Eh |
| One Electron Energy | -8491.23939359 | Eh |
| Two Electron Energy | 3583.07487672 | Eh |
| Potential Energy | -4095.16414128 | Eh |
| Kinetic Energy | 2044.48008254 | Eh |
| Virial Ratio | 2.00303450 | |
| Dispersion correction | -0.025920303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.03452 | -10.54812 | 0.48640 |
| y | 7.06189 | -5.41344 | 1.64845 |
| z | -15.86524 | 17.75968 | 1.89444 |
| μ [Debye] | 6.50169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68405874 | Eh |
| Final Single Point Energy | -2050.70997904 | |
| CPCM Dielectric | -0.03322963 | Eh |
| Nuclear Repulsion | 2857.48045813 | Eh |
| Dispersion correction | -0.025920303 | Eh |
Report data
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