GENERAL INFO
| Title: | Cypermethrin_beta_CONF218_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421961 |
| 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 | 1.721114 |
| Cl2 | C14 | 1.722832 |
| O3 | C15 | 1.422320 |
| O3 | C13 | 1.343528 |
| O4 | C13 | 1.203095 |
| O5 | C23 | 1.370097 |
| O5 | C20 | 1.362270 |
| N6 | C17 | 1.148469 |
| C7 | C8 | 1.505569 |
| C7 | C10 | 1.508329 |
| C7 | C11 | 1.508760 |
| C7 | C9 | 1.515780 |
| C8 | C12 | 1.469424 |
| C8 | C9 | 1.508678 |
| C8 | H29 | 1.084502 |
| C9 | C13 | 1.476003 |
| C9 | H30 | 1.084922 |
| C10 | H32 | 1.091603 |
| C10 | H33 | 1.089276 |
| C10 | H31 | 1.091968 |
| C11 | H35 | 1.091449 |
| C11 | H36 | 1.089493 |
| C11 | H34 | 1.091773 |
| C12 | C14 | 1.326970 |
| C12 | H37 | 1.083725 |
| C15 | C17 | 1.464488 |
| C15 | C16 | 1.509185 |
| C15 | H38 | 1.094430 |
| C16 | C18 | 1.389921 |
| C16 | C19 | 1.386337 |
| C18 | H39 | 1.084298 |
| C18 | C20 | 1.385260 |
| C19 | C21 | 1.388685 |
| C19 | H40 | 1.082455 |
| C20 | C22 | 1.391768 |
| C21 | C22 | 1.385154 |
| C21 | H41 | 1.082020 |
| C22 | H42 | 1.082744 |
| C23 | C24 | 1.389470 |
| C23 | C25 | 1.386807 |
| C24 | C26 | 1.387240 |
| C24 | H43 | 1.083109 |
| C25 | C27 | 1.387860 |
| C25 | H44 | 1.082878 |
| C26 | C28 | 1.388833 |
| C26 | H45 | 1.082401 |
| C27 | H46 | 1.082374 |
| C27 | C28 | 1.387839 |
| C28 | H47 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.03131099Eh |
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 | -2050.68659821 | Eh |
| Nuclear Repulsion | 2654.06136580 | Eh |
| Electronic Energy | -4704.74796401 | Eh |
| One Electron Energy | -8083.58342210 | Eh |
| Two Electron Energy | 3378.83545809 | Eh |
| Potential Energy | -4095.14897802 | Eh |
| Kinetic Energy | 2044.46237981 | Eh |
| Virial Ratio | 2.00304443 | |
| Dispersion correction | -0.022651593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.92911 | -22.05527 | -0.12616 |
| y | 12.11401 | -11.60479 | 0.50923 |
| z | -12.88832 | 13.21035 | 0.32203 |
| μ [Debye] | 1.56466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68659821 | Eh |
| Final Single Point Energy | -2050.7092498 | |
| CPCM Dielectric | -0.03131099 | Eh |
| Nuclear Repulsion | 2654.0613658 | Eh |
| Dispersion correction | -0.022651593 | Eh |
Report data
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