GENERAL INFO
| Title: | Cypermethrin_zeta_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421130 |
| 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 | 1.720943 |
| Cl2 | C14 | 1.722824 |
| O3 | C13 | 1.346390 |
| O3 | C15 | 1.414629 |
| O4 | C13 | 1.202828 |
| O5 | C20 | 1.363771 |
| O5 | C23 | 1.370106 |
| N6 | C17 | 1.148659 |
| C7 | C8 | 1.500146 |
| C7 | C9 | 1.517177 |
| C7 | C10 | 1.508611 |
| C7 | C11 | 1.510049 |
| C8 | H29 | 1.084178 |
| C8 | C9 | 1.519017 |
| C8 | C12 | 1.468014 |
| C9 | C13 | 1.472428 |
| C9 | H30 | 1.084103 |
| C10 | H32 | 1.091373 |
| C10 | H31 | 1.091783 |
| C10 | H33 | 1.087323 |
| C11 | H34 | 1.091261 |
| C11 | H36 | 1.091591 |
| C11 | H35 | 1.089137 |
| C12 | C14 | 1.326865 |
| C12 | H37 | 1.083322 |
| C15 | C17 | 1.465705 |
| C15 | H38 | 1.095552 |
| C15 | C16 | 1.515396 |
| C16 | C19 | 1.387999 |
| C16 | C18 | 1.387710 |
| C18 | C20 | 1.387993 |
| C18 | H39 | 1.084239 |
| C19 | C21 | 1.388055 |
| C19 | H40 | 1.081758 |
| C20 | C22 | 1.387768 |
| C21 | H41 | 1.082055 |
| C21 | C22 | 1.385619 |
| C22 | H42 | 1.082710 |
| C23 | C25 | 1.389988 |
| C23 | C24 | 1.387402 |
| C24 | H43 | 1.082857 |
| C24 | C26 | 1.387618 |
| C25 | H44 | 1.082969 |
| C25 | C27 | 1.387237 |
| C26 | H45 | 1.082383 |
| C26 | C28 | 1.387823 |
| C27 | H46 | 1.082425 |
| C27 | C28 | 1.388530 |
| C28 | H47 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.03194111Eh |
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 | -2050.68624408 | Eh |
| Nuclear Repulsion | 2658.22105214 | Eh |
| Electronic Energy | -4708.90729622 | Eh |
| One Electron Energy | -8091.65812016 | Eh |
| Two Electron Energy | 3382.75082394 | Eh |
| Potential Energy | -4095.14688779 | Eh |
| Kinetic Energy | 2044.46064371 | Eh |
| Virial Ratio | 2.00304511 | |
| Dispersion correction | -0.023295438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.35170 | -27.03068 | 1.32103 |
| y | -23.98689 | 24.50954 | 0.52265 |
| z | 0.78473 | -1.43797 | -0.65323 |
| μ [Debye] | 3.97447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68624408 | Eh |
| Final Single Point Energy | -2050.70953952 | |
| CPCM Dielectric | -0.03194111 | Eh |
| Nuclear Repulsion | 2658.22105214 | Eh |
| Dispersion correction | -0.023295438 | Eh |
Report data
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