GENERAL INFO
| Title: | Cypermethrin_zeta_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420989 |
| 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 | 1.722264 |
| Cl2 | C14 | 1.722912 |
| O3 | C15 | 1.425427 |
| O3 | C13 | 1.342407 |
| O4 | C13 | 1.203856 |
| O5 | C20 | 1.365084 |
| O5 | C23 | 1.371867 |
| N6 | C17 | 1.148624 |
| C7 | C10 | 1.509262 |
| C7 | C8 | 1.499495 |
| C7 | C11 | 1.509875 |
| C7 | C9 | 1.516502 |
| C8 | C12 | 1.466945 |
| C8 | H29 | 1.084147 |
| C8 | C9 | 1.520312 |
| C9 | H30 | 1.083975 |
| C9 | C13 | 1.471836 |
| C10 | H33 | 1.091691 |
| C10 | H31 | 1.091467 |
| C10 | H32 | 1.087511 |
| C11 | H35 | 1.091524 |
| C11 | H34 | 1.089475 |
| C11 | H36 | 1.091258 |
| C12 | H37 | 1.083507 |
| C12 | C14 | 1.327347 |
| C15 | H38 | 1.092335 |
| C15 | C17 | 1.466813 |
| C15 | C16 | 1.510358 |
| C16 | C19 | 1.391549 |
| C16 | C18 | 1.387319 |
| C18 | H39 | 1.082257 |
| C18 | C20 | 1.388545 |
| C19 | H40 | 1.082967 |
| C19 | C21 | 1.385498 |
| C20 | C22 | 1.386797 |
| C21 | C22 | 1.387098 |
| C21 | H41 | 1.082040 |
| C22 | H42 | 1.082761 |
| C23 | C25 | 1.386861 |
| C23 | C24 | 1.390440 |
| C24 | H43 | 1.083064 |
| C24 | C26 | 1.386930 |
| C25 | H44 | 1.082890 |
| C25 | C27 | 1.388076 |
| C26 | H45 | 1.082406 |
| C26 | C28 | 1.388477 |
| C27 | H46 | 1.082410 |
| C27 | C28 | 1.387557 |
| C28 | H47 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03314167Eh |
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 | -2050.68401085 | Eh |
| Nuclear Repulsion | 2859.49868039 | Eh |
| Electronic Energy | -4910.18269124 | Eh |
| One Electron Energy | -8495.26176022 | Eh |
| Two Electron Energy | 3585.07906898 | Eh |
| Potential Energy | -4095.15849327 | Eh |
| Kinetic Energy | 2044.47448242 | Eh |
| Virial Ratio | 2.00303722 | |
| Dispersion correction | -0.025993389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.08528 | -10.61305 | 0.47223 |
| y | 7.23139 | -5.58708 | 1.64431 |
| z | -15.75216 | 17.64357 | 1.89141 |
| μ [Debye] | 6.48243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68401085 | Eh |
| Final Single Point Energy | -2050.71000424 | |
| CPCM Dielectric | -0.03314167 | Eh |
| Nuclear Repulsion | 2859.49868039 | Eh |
| Dispersion correction | -0.025993389 | Eh |
Report data
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