GENERAL INFO
| Title: | Cypermethrin_zeta_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421017 |
| 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 | 1.715425 |
| Cl2 | C14 | 1.723789 |
| O3 | C13 | 1.349167 |
| O3 | C15 | 1.412558 |
| O4 | C13 | 1.203466 |
| O5 | C20 | 1.365255 |
| O5 | C23 | 1.369667 |
| N6 | C17 | 1.148454 |
| C7 | C10 | 1.507731 |
| C7 | C8 | 1.492080 |
| C7 | C11 | 1.509644 |
| C7 | C9 | 1.523653 |
| C8 | H29 | 1.087979 |
| C8 | C12 | 1.478145 |
| C8 | C9 | 1.511004 |
| C9 | C13 | 1.469877 |
| C9 | H30 | 1.082622 |
| C10 | H31 | 1.090864 |
| C10 | H33 | 1.086913 |
| C10 | H32 | 1.091504 |
| C11 | H36 | 1.090428 |
| C11 | H35 | 1.091299 |
| C11 | H34 | 1.091640 |
| C12 | H37 | 1.084759 |
| C12 | C14 | 1.325318 |
| C15 | C16 | 1.519126 |
| C15 | H38 | 1.094610 |
| C15 | C17 | 1.469524 |
| C16 | C19 | 1.390767 |
| C16 | C18 | 1.386567 |
| C18 | C20 | 1.389524 |
| C18 | H39 | 1.082062 |
| C19 | C21 | 1.386138 |
| C19 | H40 | 1.082680 |
| C20 | C22 | 1.385499 |
| C21 | C22 | 1.385932 |
| C21 | H41 | 1.081759 |
| C22 | H42 | 1.082182 |
| C23 | C24 | 1.387620 |
| C23 | C25 | 1.389890 |
| C24 | H43 | 1.082308 |
| C24 | C26 | 1.386284 |
| C25 | C27 | 1.387404 |
| C25 | H44 | 1.082614 |
| C26 | H45 | 1.082075 |
| C26 | C28 | 1.387199 |
| C27 | H46 | 1.082501 |
| C27 | C28 | 1.387607 |
| C28 | H47 | 1.081626 |
Solvation input
| CPCM Dielectric | -0.03046663Eh |
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 | -2050.68017375 | Eh |
| Nuclear Repulsion | 3007.66596360 | Eh |
| Electronic Energy | -5058.34613734 | Eh |
| One Electron Energy | -8791.29342232 | Eh |
| Two Electron Energy | 3732.94728498 | Eh |
| Potential Energy | -4095.16677501 | Eh |
| Kinetic Energy | 2044.48660126 | Eh |
| Virial Ratio | 2.00302940 | |
| Dispersion correction | -0.031739938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.71446 | -5.97389 | -1.25943 |
| y | 10.13133 | -9.82748 | 0.30385 |
| z | -15.44735 | 16.30683 | 0.85948 |
| μ [Debye] | 3.95183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68017375 | Eh |
| Final Single Point Energy | -2050.71191368 | |
| CPCM Dielectric | -0.03046663 | Eh |
| Nuclear Repulsion | 3007.6659636 | Eh |
| Dispersion correction | -0.031739938 | Eh |
Report data
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