GENERAL INFO
| Title: | Cypermethrin_theta_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457659 |
| 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 | 1.721032 |
| Cl2 | C14 | 1.722803 |
| O3 | C13 | 1.343838 |
| O3 | C15 | 1.424153 |
| O4 | C13 | 1.203637 |
| O5 | C20 | 1.363977 |
| O5 | C23 | 1.369736 |
| N6 | C17 | 1.148512 |
| C7 | C8 | 1.499156 |
| C7 | C11 | 1.509636 |
| C7 | C10 | 1.508431 |
| C7 | C9 | 1.517190 |
| C8 | H29 | 1.084152 |
| C8 | C12 | 1.467431 |
| C8 | C9 | 1.520561 |
| C9 | H30 | 1.083997 |
| C9 | C13 | 1.472100 |
| C10 | H32 | 1.091241 |
| C10 | H31 | 1.091685 |
| C10 | H33 | 1.087095 |
| C11 | H34 | 1.091250 |
| C11 | H35 | 1.089267 |
| C11 | H36 | 1.091465 |
| C12 | C14 | 1.327204 |
| C12 | H37 | 1.083265 |
| C15 | C16 | 1.511600 |
| C15 | H38 | 1.092674 |
| C15 | C17 | 1.466574 |
| C16 | C18 | 1.386458 |
| C16 | C19 | 1.391325 |
| C18 | H39 | 1.082793 |
| C18 | C20 | 1.388838 |
| C19 | H40 | 1.082967 |
| C19 | C21 | 1.385511 |
| C20 | C22 | 1.386804 |
| C21 | C22 | 1.386572 |
| C21 | H41 | 1.081920 |
| C22 | H42 | 1.082603 |
| C23 | C25 | 1.387264 |
| C23 | C24 | 1.389515 |
| C24 | C26 | 1.387239 |
| C24 | H43 | 1.082700 |
| C25 | H44 | 1.082414 |
| C25 | C27 | 1.387262 |
| C26 | H45 | 1.081967 |
| C26 | C28 | 1.388120 |
| C27 | H46 | 1.082177 |
| C27 | C28 | 1.387106 |
| C28 | H47 | 1.081859 |
Solvation input
| CPCM Dielectric | -0.03249117Eh |
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 | -2050.68466700 | Eh |
| Nuclear Repulsion | 2812.58740444 | Eh |
| Electronic Energy | -4863.27207144 | Eh |
| One Electron Energy | -8401.46839231 | Eh |
| Two Electron Energy | 3538.19632087 | Eh |
| Potential Energy | -4095.17037488 | Eh |
| Kinetic Energy | 2044.48570788 | Eh |
| Virial Ratio | 2.00303204 | |
| Dispersion correction | -0.024665937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.18074 | 10.67364 | -0.50710 |
| y | -0.49523 | -1.30042 | -1.79565 |
| z | -19.74644 | 21.11821 | 1.37178 |
| μ [Debye] | 5.88648 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.684667 | Eh |
| Final Single Point Energy | -2050.70933294 | |
| CPCM Dielectric | -0.03249117 | Eh |
| Nuclear Repulsion | 2812.58740444 | Eh |
| Dispersion correction | -0.024665937 | Eh |
Report data
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