GENERAL INFO
| Title: | Cypermethrin_zeta_CONF319_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421041 |
| 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 | 1.719445 |
| Cl2 | C14 | 1.720234 |
| O3 | C15 | 1.417293 |
| O3 | C13 | 1.345114 |
| O4 | C13 | 1.203691 |
| O5 | C20 | 1.361607 |
| O5 | C23 | 1.368968 |
| N6 | C17 | 1.148492 |
| C7 | C8 | 1.490096 |
| C7 | C9 | 1.525363 |
| C7 | C10 | 1.507887 |
| C7 | C11 | 1.509101 |
| C8 | C12 | 1.479698 |
| C8 | H29 | 1.087808 |
| C8 | C9 | 1.509275 |
| C9 | H30 | 1.084042 |
| C9 | C13 | 1.469611 |
| C10 | H32 | 1.091490 |
| C10 | H33 | 1.087742 |
| C10 | H31 | 1.091606 |
| C11 | H35 | 1.090610 |
| C11 | H34 | 1.091413 |
| C11 | H36 | 1.091775 |
| C12 | C14 | 1.325247 |
| C12 | H37 | 1.084379 |
| C15 | C16 | 1.512551 |
| C15 | C17 | 1.464835 |
| C15 | H38 | 1.095209 |
| C16 | C19 | 1.389537 |
| C16 | C18 | 1.386763 |
| C18 | H39 | 1.083344 |
| C18 | C20 | 1.389786 |
| C19 | H40 | 1.082544 |
| C19 | C21 | 1.386359 |
| C20 | C22 | 1.388363 |
| C21 | H41 | 1.082023 |
| C21 | C22 | 1.385944 |
| C22 | H42 | 1.082772 |
| C23 | C24 | 1.389862 |
| C23 | C25 | 1.387792 |
| C24 | H43 | 1.082894 |
| C24 | C26 | 1.387874 |
| C25 | C27 | 1.387207 |
| C25 | H44 | 1.082952 |
| C26 | H45 | 1.082492 |
| C26 | C28 | 1.388483 |
| C27 | H46 | 1.082389 |
| C27 | C28 | 1.388016 |
| C28 | H47 | 1.082074 |
Solvation input
| CPCM Dielectric | -0.03078071Eh |
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 | -2050.68435992 | Eh |
| Nuclear Repulsion | 2723.32983214 | Eh |
| Electronic Energy | -4774.01419206 | Eh |
| One Electron Energy | -8222.28389000 | Eh |
| Two Electron Energy | 3448.26969794 | Eh |
| Potential Energy | -4095.16335472 | Eh |
| Kinetic Energy | 2044.47899480 | Eh |
| Virial Ratio | 2.00303518 | |
| Dispersion correction | -0.024345865 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.42612 | -15.52601 | -0.09990 |
| y | -25.25982 | 25.37757 | 0.11775 |
| z | -19.24319 | 17.28615 | -1.95704 |
| μ [Debye] | 4.98986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68435992 | Eh |
| Final Single Point Energy | -2050.70870579 | |
| CPCM Dielectric | -0.03078071 | Eh |
| Nuclear Repulsion | 2723.32983214 | Eh |
| Dispersion correction | -0.024345865 | Eh |
Report data
This HTML file
