GENERAL INFO
| Title: | Cypermethrin_zeta_CONF113_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458221 |
| 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 | 1.720916 |
| Cl2 | C14 | 1.718740 |
| O3 | C13 | 1.344227 |
| O3 | C15 | 1.416686 |
| O4 | C13 | 1.206532 |
| O5 | C20 | 1.365369 |
| O5 | C23 | 1.378168 |
| N6 | C17 | 1.150608 |
| C7 | C11 | 1.509587 |
| C7 | C8 | 1.487655 |
| C7 | C10 | 1.508256 |
| C7 | C9 | 1.515439 |
| C8 | H29 | 1.087133 |
| C8 | C12 | 1.478572 |
| C8 | C9 | 1.524211 |
| C9 | H30 | 1.083451 |
| C9 | C13 | 1.467981 |
| C10 | H32 | 1.090662 |
| C10 | H31 | 1.086650 |
| C10 | H33 | 1.090851 |
| C11 | H35 | 1.090895 |
| C11 | H34 | 1.091406 |
| C11 | H36 | 1.090396 |
| C12 | H37 | 1.083917 |
| C12 | C14 | 1.325814 |
| C15 | H38 | 1.093985 |
| C15 | C17 | 1.470316 |
| C15 | C16 | 1.509876 |
| C16 | C18 | 1.390705 |
| C16 | C19 | 1.385007 |
| C18 | C20 | 1.385605 |
| C18 | H39 | 1.082672 |
| C19 | H40 | 1.082108 |
| C19 | C21 | 1.390031 |
| C20 | C22 | 1.391757 |
| C21 | H41 | 1.081560 |
| C21 | C22 | 1.383523 |
| C22 | H42 | 1.082325 |
| C23 | C24 | 1.385476 |
| C23 | C25 | 1.389028 |
| C24 | H43 | 1.082409 |
| C24 | C26 | 1.389059 |
| C25 | C27 | 1.386642 |
| C25 | H44 | 1.082799 |
| C26 | C28 | 1.386952 |
| C26 | H45 | 1.081884 |
| C27 | C28 | 1.389032 |
| C27 | H46 | 1.082013 |
| C28 | H47 | 1.081614 |
Solvation input
| CPCM Dielectric | -0.03784194Eh |
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 | -2050.66881464 | Eh |
| Nuclear Repulsion | 2936.49660461 | Eh |
| Electronic Energy | -4987.16541925 | Eh |
| One Electron Energy | -8649.56746140 | Eh |
| Two Electron Energy | 3662.40204215 | Eh |
| Potential Energy | -4095.13898607 | Eh |
| Kinetic Energy | 2044.47017144 | Eh |
| Virial Ratio | 2.00303191 | |
| Dispersion correction | -0.028318900 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.23239 | -9.43098 | -0.19859 |
| y | 12.84218 | -12.00921 | 0.83297 |
| z | 10.80884 | -8.33195 | 2.47689 |
| μ [Debye] | 6.66139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66881464 | Eh |
| Final Single Point Energy | -2050.69713354 | |
| CPCM Dielectric | -0.03784194 | Eh |
| Nuclear Repulsion | 2936.49660461 | Eh |
| Dispersion correction | -0.028318900 | Eh |
Report data
This HTML file
