GENERAL INFO
| Title: | Cypermethrin_zeta_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458059 |
| 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 | 1.721780 |
| Cl2 | C14 | 1.722929 |
| O3 | C13 | 1.343780 |
| O3 | C15 | 1.427828 |
| O4 | C13 | 1.203559 |
| O5 | C23 | 1.371886 |
| O5 | C20 | 1.360082 |
| N6 | C17 | 1.148281 |
| C7 | C9 | 1.518446 |
| C7 | C11 | 1.509494 |
| C7 | C8 | 1.502646 |
| C7 | C10 | 1.509143 |
| C8 | C9 | 1.513959 |
| C8 | H29 | 1.084133 |
| C8 | C12 | 1.467982 |
| C9 | C13 | 1.473305 |
| C9 | H30 | 1.084279 |
| C10 | H32 | 1.087794 |
| C10 | H33 | 1.091974 |
| C10 | H31 | 1.091224 |
| C11 | H35 | 1.089250 |
| C11 | H36 | 1.091556 |
| C11 | H34 | 1.091341 |
| C12 | H37 | 1.083481 |
| C12 | C14 | 1.327183 |
| C15 | C17 | 1.462877 |
| C15 | H38 | 1.093623 |
| C15 | C16 | 1.509756 |
| C16 | C18 | 1.391948 |
| C16 | C19 | 1.387319 |
| C18 | H39 | 1.082555 |
| C18 | C20 | 1.387440 |
| C19 | H40 | 1.082680 |
| C19 | C21 | 1.388285 |
| C20 | C22 | 1.390959 |
| C21 | H41 | 1.081928 |
| C21 | C22 | 1.383151 |
| C22 | H42 | 1.082862 |
| C23 | C24 | 1.389061 |
| C23 | C25 | 1.386443 |
| C24 | H43 | 1.083266 |
| C24 | C26 | 1.386778 |
| C25 | C27 | 1.388379 |
| C25 | H44 | 1.083053 |
| C26 | H45 | 1.082419 |
| C26 | C28 | 1.389222 |
| C27 | C28 | 1.387475 |
| C27 | H46 | 1.082521 |
| C28 | H47 | 1.082077 |
Solvation input
| CPCM Dielectric | -0.02916911Eh |
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 | -2050.68629447 | Eh |
| Nuclear Repulsion | 2730.80473858 | Eh |
| Electronic Energy | -4781.49103305 | Eh |
| One Electron Energy | -8236.81917509 | Eh |
| Two Electron Energy | 3455.32814204 | Eh |
| Potential Energy | -4095.14863174 | Eh |
| Kinetic Energy | 2044.46233727 | Eh |
| Virial Ratio | 2.00304430 | |
| Dispersion correction | -0.023697908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.55539 | -10.23159 | -0.67620 |
| y | -33.00546 | 31.56424 | -1.44122 |
| z | -9.34521 | 8.06022 | -1.28499 |
| μ [Debye] | 5.20017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68629447 | Eh |
| Final Single Point Energy | -2050.70999238 | |
| CPCM Dielectric | -0.02916911 | Eh |
| Nuclear Repulsion | 2730.80473858 | Eh |
| Dispersion correction | -0.023697908 | Eh |
Report data
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