GENERAL INFO
| Title: | Cypermethrin_zeta_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458060 |
| 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 | 1.721006 |
| Cl2 | C14 | 1.723104 |
| O3 | C15 | 1.423847 |
| O3 | C13 | 1.345657 |
| O4 | C13 | 1.203501 |
| O5 | C23 | 1.369062 |
| O5 | C20 | 1.362312 |
| N6 | C17 | 1.148764 |
| C7 | C8 | 1.500814 |
| C7 | C11 | 1.509210 |
| C7 | C9 | 1.516928 |
| C7 | C10 | 1.508586 |
| C8 | C12 | 1.467540 |
| C8 | H29 | 1.083985 |
| C8 | C9 | 1.515809 |
| C9 | C13 | 1.473941 |
| C9 | H30 | 1.084220 |
| C10 | H33 | 1.087975 |
| C10 | H32 | 1.091286 |
| C10 | H31 | 1.091762 |
| C11 | H35 | 1.089368 |
| C11 | H34 | 1.091375 |
| C11 | H36 | 1.091546 |
| C12 | C14 | 1.327226 |
| C12 | H37 | 1.083524 |
| C15 | C16 | 1.505974 |
| C15 | C17 | 1.467208 |
| C15 | H38 | 1.093127 |
| C16 | C19 | 1.387939 |
| C16 | C18 | 1.390866 |
| C18 | H39 | 1.084451 |
| C18 | C20 | 1.387424 |
| C19 | H40 | 1.082579 |
| C19 | C21 | 1.387701 |
| C20 | C22 | 1.390308 |
| C21 | C22 | 1.383662 |
| C21 | H41 | 1.081914 |
| C22 | H42 | 1.082706 |
| C23 | C25 | 1.389826 |
| C23 | C24 | 1.387709 |
| C24 | H43 | 1.083011 |
| C24 | C26 | 1.387323 |
| C25 | H44 | 1.083184 |
| C25 | C27 | 1.387881 |
| C26 | C28 | 1.388197 |
| C26 | H45 | 1.082491 |
| C27 | C28 | 1.388673 |
| C27 | H46 | 1.082577 |
| C28 | H47 | 1.081983 |
Solvation input
| CPCM Dielectric | -0.03164775Eh |
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 | -2050.68675957 | Eh |
| Nuclear Repulsion | 2663.48235705 | Eh |
| Electronic Energy | -4714.16911662 | Eh |
| One Electron Energy | -8102.42711712 | Eh |
| Two Electron Energy | 3388.25800050 | Eh |
| Potential Energy | -4095.14480126 | Eh |
| Kinetic Energy | 2044.45804169 | Eh |
| Virial Ratio | 2.00304664 | |
| Dispersion correction | -0.022370174 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.30647 | -18.51270 | 0.79378 |
| y | -19.73354 | 19.64054 | -0.09301 |
| z | 23.56428 | -20.92394 | 2.64034 |
| μ [Debye] | 7.01191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68675957 | Eh |
| Final Single Point Energy | -2050.70912975 | |
| CPCM Dielectric | -0.03164775 | Eh |
| Nuclear Repulsion | 2663.48235705 | Eh |
| Dispersion correction | -0.022370174 | Eh |
Report data
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