GENERAL INFO
| Title: | Cypermethrin_zeta_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420848 |
| 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 | 1.721254 |
| Cl2 | C14 | 1.721924 |
| O3 | C13 | 1.344151 |
| O3 | C15 | 1.422720 |
| O4 | C13 | 1.205295 |
| O5 | C20 | 1.366411 |
| O5 | C23 | 1.376210 |
| N6 | C17 | 1.150045 |
| C7 | C10 | 1.508934 |
| C7 | C8 | 1.501932 |
| C7 | C9 | 1.517848 |
| C7 | C11 | 1.508899 |
| C8 | H29 | 1.084036 |
| C8 | C12 | 1.468150 |
| C8 | C9 | 1.513742 |
| C9 | H30 | 1.084165 |
| C9 | C13 | 1.470871 |
| C10 | H32 | 1.091027 |
| C10 | H31 | 1.091383 |
| C10 | H33 | 1.087499 |
| C11 | H36 | 1.090891 |
| C11 | H34 | 1.088985 |
| C11 | H35 | 1.091366 |
| C12 | C14 | 1.326258 |
| C12 | H37 | 1.083425 |
| C15 | C16 | 1.510492 |
| C15 | C17 | 1.463790 |
| C15 | H38 | 1.094337 |
| C16 | C19 | 1.386040 |
| C16 | C18 | 1.390389 |
| C18 | C20 | 1.386972 |
| C18 | H39 | 1.083873 |
| C19 | C21 | 1.388403 |
| C19 | H40 | 1.082175 |
| C20 | C22 | 1.390327 |
| C21 | H41 | 1.081559 |
| C21 | C22 | 1.384219 |
| C22 | H42 | 1.082397 |
| C23 | C24 | 1.389233 |
| C23 | C25 | 1.385899 |
| C24 | C26 | 1.386990 |
| C24 | H43 | 1.082691 |
| C25 | H44 | 1.082395 |
| C25 | C27 | 1.388461 |
| C26 | H45 | 1.081932 |
| C26 | C28 | 1.389100 |
| C27 | C28 | 1.387437 |
| C27 | H46 | 1.081881 |
| C28 | H47 | 1.081686 |
Solvation input
| CPCM Dielectric | -0.03667104Eh |
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 | -2050.67306450 | Eh |
| Nuclear Repulsion | 2730.19070959 | Eh |
| Electronic Energy | -4780.86377409 | Eh |
| One Electron Energy | -8235.84141583 | Eh |
| Two Electron Energy | 3454.97764174 | Eh |
| Potential Energy | -4095.13583671 | Eh |
| Kinetic Energy | 2044.46277221 | Eh |
| Virial Ratio | 2.00303762 | |
| Dispersion correction | -0.024022107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.41601 | -4.13144 | -0.71543 |
| y | -35.42958 | 34.85721 | -0.57237 |
| z | 13.30046 | -12.29301 | 1.00745 |
| μ [Debye] | 3.46132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6730645 | Eh |
| Final Single Point Energy | -2050.6970866 | |
| CPCM Dielectric | -0.03667104 | Eh |
| Nuclear Repulsion | 2730.19070959 | Eh |
| Dispersion correction | -0.024022107 | Eh |
Report data
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