GENERAL INFO
| Title: | Cypermethrin_beta_CONF62_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421708 |
| 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 | 1.719840 |
| Cl2 | C14 | 1.722069 |
| O3 | C15 | 1.415196 |
| O3 | C13 | 1.341924 |
| O4 | C13 | 1.206374 |
| O5 | C20 | 1.363609 |
| O5 | C23 | 1.379196 |
| N6 | C17 | 1.150047 |
| C7 | C9 | 1.517070 |
| C7 | C10 | 1.508673 |
| C7 | C8 | 1.503164 |
| C7 | C11 | 1.508926 |
| C8 | C9 | 1.513874 |
| C8 | C12 | 1.470598 |
| C8 | H29 | 1.083752 |
| C9 | C13 | 1.471205 |
| C9 | H30 | 1.084424 |
| C10 | H31 | 1.091102 |
| C10 | H32 | 1.087708 |
| C10 | H33 | 1.091336 |
| C11 | H35 | 1.091012 |
| C11 | H36 | 1.089074 |
| C11 | H34 | 1.091332 |
| C12 | H37 | 1.083607 |
| C12 | C14 | 1.326349 |
| C15 | C17 | 1.467712 |
| C15 | H38 | 1.093526 |
| C15 | C16 | 1.518107 |
| C16 | C19 | 1.386034 |
| C16 | C18 | 1.391968 |
| C18 | C20 | 1.387894 |
| C18 | H39 | 1.082273 |
| C19 | C21 | 1.389257 |
| C19 | H40 | 1.082186 |
| C20 | C22 | 1.391050 |
| C21 | H41 | 1.081658 |
| C21 | C22 | 1.382021 |
| C22 | H42 | 1.082385 |
| C23 | C24 | 1.387614 |
| C23 | C25 | 1.385111 |
| C24 | H43 | 1.082992 |
| C24 | C26 | 1.387309 |
| C25 | C27 | 1.389051 |
| C25 | H44 | 1.082558 |
| C26 | C28 | 1.389390 |
| C26 | H45 | 1.082030 |
| C27 | H46 | 1.081879 |
| C27 | C28 | 1.387662 |
| C28 | H47 | 1.081503 |
Solvation input
| CPCM Dielectric | -0.04047524Eh |
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 | -2050.66969615 | Eh |
| Nuclear Repulsion | 2930.98273211 | Eh |
| Electronic Energy | -4981.65242826 | Eh |
| One Electron Energy | -8637.14227631 | Eh |
| Two Electron Energy | 3655.48984805 | Eh |
| Potential Energy | -4095.12683004 | Eh |
| Kinetic Energy | 2044.45713389 | Eh |
| Virial Ratio | 2.00303873 | |
| Dispersion correction | -0.029032923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.56276 | -12.26376 | -1.70100 |
| y | -9.54998 | 9.98736 | 0.43739 |
| z | -4.63608 | 5.82790 | 1.19182 |
| μ [Debye] | 5.39503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66969615 | Eh |
| Final Single Point Energy | -2050.69872907 | |
| CPCM Dielectric | -0.04047524 | Eh |
| Nuclear Repulsion | 2930.98273211 | Eh |
| Dispersion correction | -0.029032923 | Eh |
Report data
This HTML file
