GENERAL INFO
| Title: | Cypermethrin_beta_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457476 |
| 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 | 1.719698 |
| Cl2 | C14 | 1.722007 |
| O3 | C15 | 1.415369 |
| O3 | C13 | 1.343086 |
| O4 | C13 | 1.206171 |
| O5 | C20 | 1.366312 |
| O5 | C23 | 1.374577 |
| N6 | C17 | 1.150183 |
| C7 | C9 | 1.516127 |
| C7 | C10 | 1.508966 |
| C7 | C8 | 1.500529 |
| C7 | C11 | 1.508807 |
| C8 | C9 | 1.517989 |
| C8 | C12 | 1.467645 |
| C8 | H29 | 1.082858 |
| C9 | C13 | 1.470817 |
| C9 | H30 | 1.084214 |
| C10 | H33 | 1.091034 |
| C10 | H31 | 1.087587 |
| C10 | H32 | 1.091179 |
| C11 | H34 | 1.091234 |
| C11 | H35 | 1.091033 |
| C11 | H36 | 1.089192 |
| C12 | C14 | 1.327314 |
| C12 | H37 | 1.083518 |
| C15 | H38 | 1.093476 |
| C15 | C17 | 1.467760 |
| C15 | C16 | 1.517011 |
| C16 | C19 | 1.387145 |
| C16 | C18 | 1.391537 |
| C18 | C20 | 1.387707 |
| C18 | H39 | 1.083466 |
| C19 | C21 | 1.387999 |
| C19 | H40 | 1.082164 |
| C20 | C22 | 1.388639 |
| C21 | H41 | 1.081539 |
| C21 | C22 | 1.383404 |
| C22 | H42 | 1.082313 |
| C23 | C25 | 1.388720 |
| C23 | C24 | 1.387462 |
| C24 | C26 | 1.387615 |
| C24 | H43 | 1.082655 |
| C25 | H44 | 1.082872 |
| C25 | C27 | 1.388046 |
| C26 | C28 | 1.387327 |
| C26 | H45 | 1.081597 |
| C27 | C28 | 1.388114 |
| C27 | H46 | 1.082118 |
| C28 | H47 | 1.081558 |
Solvation input
| CPCM Dielectric | -0.04066798Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66828441 | Eh |
| Nuclear Repulsion | 2935.26468660 | Eh |
| Electronic Energy | -4985.93297101 | Eh |
| One Electron Energy | -8645.95765740 | Eh |
| Two Electron Energy | 3660.02468639 | Eh |
| Potential Energy | -4095.13251770 | Eh |
| Kinetic Energy | 2044.46423329 | Eh |
| Virial Ratio | 2.00303456 | |
| Dispersion correction | -0.028618067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.23612 | -10.00193 | -1.76581 |
| y | -10.93696 | 11.35042 | 0.41346 |
| z | -1.40050 | 2.57212 | 1.17162 |
| μ [Debye] | 5.48801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66828441 | Eh |
| Final Single Point Energy | -2050.69690248 | |
| CPCM Dielectric | -0.04066798 | Eh |
| Nuclear Repulsion | 2935.2646866 | Eh |
| Dispersion correction | -0.028618067 | Eh |
Report data
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