GENERAL INFO
| Title: | Cypermethrin_theta_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421318 |
| 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 | 1.721739 |
| Cl2 | C14 | 1.722429 |
| O3 | C15 | 1.420170 |
| O3 | C13 | 1.346130 |
| O4 | C13 | 1.204602 |
| O5 | C20 | 1.365490 |
| O5 | C23 | 1.374489 |
| N6 | C17 | 1.149857 |
| C7 | C9 | 1.518722 |
| C7 | C11 | 1.508457 |
| C7 | C8 | 1.504678 |
| C7 | C10 | 1.508826 |
| C8 | C9 | 1.509627 |
| C8 | C12 | 1.467793 |
| C8 | H29 | 1.084011 |
| C9 | H30 | 1.084400 |
| C9 | C13 | 1.471839 |
| C10 | H31 | 1.091603 |
| C10 | H33 | 1.087857 |
| C10 | H32 | 1.091239 |
| C11 | H34 | 1.091058 |
| C11 | H35 | 1.089036 |
| C11 | H36 | 1.091311 |
| C12 | C14 | 1.326805 |
| C12 | H37 | 1.083619 |
| C15 | H38 | 1.095275 |
| C15 | C17 | 1.463323 |
| C15 | C16 | 1.512996 |
| C16 | C18 | 1.387626 |
| C16 | C19 | 1.386770 |
| C18 | C20 | 1.386291 |
| C18 | H39 | 1.083304 |
| C19 | H40 | 1.082283 |
| C19 | C21 | 1.387655 |
| C20 | C22 | 1.390173 |
| C21 | C22 | 1.386192 |
| C21 | H41 | 1.081622 |
| C22 | H42 | 1.082073 |
| C23 | C24 | 1.388873 |
| C23 | C25 | 1.386345 |
| C24 | C26 | 1.387188 |
| C24 | H43 | 1.082830 |
| C25 | H44 | 1.082563 |
| C25 | C27 | 1.388222 |
| C26 | H45 | 1.081955 |
| C26 | C28 | 1.389191 |
| C27 | H46 | 1.082055 |
| C27 | C28 | 1.387756 |
| C28 | H47 | 1.081705 |
Solvation input
| CPCM Dielectric | -0.03733077Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67206583 | Eh |
| Nuclear Repulsion | 2719.37529062 | Eh |
| Electronic Energy | -4770.04735645 | Eh |
| One Electron Energy | -8214.14205065 | Eh |
| Two Electron Energy | 3444.09469420 | Eh |
| Potential Energy | -4095.13424147 | Eh |
| Kinetic Energy | 2044.46217564 | Eh |
| Virial Ratio | 2.00303742 | |
| Dispersion correction | -0.024830678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.73183 | 2.52723 | 0.79540 |
| y | 42.12420 | -40.73249 | 1.39171 |
| z | 2.80955 | -1.97996 | 0.82959 |
| μ [Debye] | 4.58775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67206583 | Eh |
| Final Single Point Energy | -2050.69689651 | |
| CPCM Dielectric | -0.03733077 | Eh |
| Nuclear Repulsion | 2719.37529062 | Eh |
| Dispersion correction | -0.024830678 | Eh |
Report data
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