GENERAL INFO
| Title: | Cypermethrin_theta_CONF200_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457698 |
| 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 | 1.721715 |
| Cl2 | C14 | 1.722839 |
| O3 | C15 | 1.423105 |
| O3 | C13 | 1.343683 |
| O4 | C13 | 1.204177 |
| O5 | C20 | 1.361172 |
| O5 | C23 | 1.369361 |
| N6 | C17 | 1.148843 |
| C7 | C11 | 1.509223 |
| C7 | C8 | 1.501062 |
| C7 | C9 | 1.517837 |
| C7 | C10 | 1.508200 |
| C8 | C12 | 1.467227 |
| C8 | H29 | 1.083915 |
| C8 | C9 | 1.514828 |
| C9 | H30 | 1.084384 |
| C9 | C13 | 1.473822 |
| C10 | H31 | 1.091421 |
| C10 | H32 | 1.088181 |
| C10 | H33 | 1.091795 |
| C11 | H34 | 1.089314 |
| C11 | H35 | 1.091719 |
| C11 | H36 | 1.091270 |
| C12 | H37 | 1.083282 |
| C12 | C14 | 1.327224 |
| C15 | C16 | 1.505849 |
| C15 | C17 | 1.468606 |
| C15 | H38 | 1.093380 |
| C16 | C18 | 1.391440 |
| C16 | C19 | 1.387031 |
| C18 | C20 | 1.387697 |
| C18 | H39 | 1.083997 |
| C19 | H40 | 1.082547 |
| C19 | C21 | 1.387818 |
| C20 | C22 | 1.391232 |
| C21 | H41 | 1.081842 |
| C21 | C22 | 1.383066 |
| C22 | H42 | 1.082731 |
| C23 | C25 | 1.389550 |
| C23 | C24 | 1.387507 |
| C24 | H43 | 1.082904 |
| C24 | C26 | 1.387290 |
| C25 | H44 | 1.082979 |
| C25 | C27 | 1.387588 |
| C26 | H45 | 1.082368 |
| C26 | C28 | 1.387761 |
| C27 | C28 | 1.388541 |
| C27 | H46 | 1.082361 |
| C28 | H47 | 1.081998 |
Solvation input
| CPCM Dielectric | -0.03297373Eh |
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 | -2050.68769602 | Eh |
| Nuclear Repulsion | 2669.97733731 | Eh |
| Electronic Energy | -4720.66503333 | Eh |
| One Electron Energy | -8115.58650439 | Eh |
| Two Electron Energy | 3394.92147106 | Eh |
| Potential Energy | -4095.15445919 | Eh |
| Kinetic Energy | 2044.46676317 | Eh |
| Virial Ratio | 2.00304281 | |
| Dispersion correction | -0.022402719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.14719 | 20.31603 | -0.83116 |
| y | 15.46081 | -15.49253 | -0.03172 |
| z | 21.11573 | -18.24520 | 2.87053 |
| μ [Debye] | 7.59644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68769602 | Eh |
| Final Single Point Energy | -2050.71009873 | |
| CPCM Dielectric | -0.03297373 | Eh |
| Nuclear Repulsion | 2669.97733731 | Eh |
| Dispersion correction | -0.022402719 | Eh |
Report data
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