GENERAL INFO
| Title: | Cypermethrin_zeta_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421074 |
| 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 | 1.721182 |
| Cl2 | C14 | 1.723200 |
| O3 | C13 | 1.344631 |
| O3 | C15 | 1.420187 |
| O4 | C13 | 1.203458 |
| O5 | C23 | 1.372949 |
| O5 | C20 | 1.362078 |
| N6 | C17 | 1.148599 |
| C7 | C9 | 1.516020 |
| C7 | C11 | 1.509740 |
| C7 | C8 | 1.499548 |
| C7 | C10 | 1.508479 |
| C8 | C9 | 1.519217 |
| C8 | C12 | 1.467198 |
| C8 | H29 | 1.084372 |
| C9 | H30 | 1.084239 |
| C9 | C13 | 1.471530 |
| C10 | H33 | 1.087410 |
| C10 | H31 | 1.091674 |
| C10 | H32 | 1.091604 |
| C11 | H36 | 1.091853 |
| C11 | H35 | 1.089648 |
| C11 | H34 | 1.091729 |
| C12 | C14 | 1.327044 |
| C12 | H37 | 1.083696 |
| C15 | C16 | 1.510973 |
| C15 | H38 | 1.095066 |
| C15 | C17 | 1.464995 |
| C16 | C18 | 1.385604 |
| C16 | C19 | 1.390325 |
| C18 | H39 | 1.083658 |
| C18 | C20 | 1.389440 |
| C19 | C21 | 1.385334 |
| C19 | H40 | 1.082585 |
| C20 | C22 | 1.389101 |
| C21 | H41 | 1.082035 |
| C21 | C22 | 1.387564 |
| C22 | H42 | 1.082517 |
| C23 | C24 | 1.389031 |
| C23 | C25 | 1.385440 |
| C24 | C26 | 1.386668 |
| C24 | H43 | 1.083371 |
| C25 | C27 | 1.388904 |
| C25 | H44 | 1.082802 |
| C26 | C28 | 1.389309 |
| C26 | H45 | 1.082395 |
| C27 | H46 | 1.082374 |
| C27 | C28 | 1.387317 |
| C28 | H47 | 1.082109 |
Solvation input
| CPCM Dielectric | -0.03172278Eh |
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 | -2050.68660456 | Eh |
| Nuclear Repulsion | 2634.07022261 | Eh |
| Electronic Energy | -4684.75682717 | Eh |
| One Electron Energy | -8043.58210970 | Eh |
| Two Electron Energy | 3358.82528254 | Eh |
| Potential Energy | -4095.15715225 | Eh |
| Kinetic Energy | 2044.47054769 | Eh |
| Virial Ratio | 2.00304042 | |
| Dispersion correction | -0.022739684 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.66999 | 5.07895 | -1.59103 |
| y | -42.62865 | 41.25039 | -1.37827 |
| z | -9.26671 | 8.16351 | -1.10320 |
| μ [Debye] | 6.04075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68660456 | Eh |
| Final Single Point Energy | -2050.70934424 | |
| CPCM Dielectric | -0.03172278 | Eh |
| Nuclear Repulsion | 2634.07022261 | Eh |
| Dispersion correction | -0.022739684 | Eh |
Report data
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