GENERAL INFO
| Title: | Cypermethrin_theta_CONF95_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457885 |
| 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 | 1.720839 |
| Cl2 | C14 | 1.722015 |
| O3 | C15 | 1.420741 |
| O3 | C13 | 1.344975 |
| O4 | C13 | 1.205084 |
| O5 | C20 | 1.367586 |
| O5 | C23 | 1.374045 |
| N6 | C17 | 1.150144 |
| C7 | C10 | 1.508277 |
| C7 | C11 | 1.508879 |
| C7 | C8 | 1.501809 |
| C7 | C9 | 1.518872 |
| C8 | C12 | 1.468372 |
| C8 | H29 | 1.084180 |
| C8 | C9 | 1.514246 |
| C9 | H30 | 1.083957 |
| C9 | C13 | 1.470695 |
| C10 | H33 | 1.091384 |
| C10 | H32 | 1.087814 |
| C10 | H31 | 1.091001 |
| C11 | H34 | 1.091045 |
| C11 | H36 | 1.091461 |
| C11 | H35 | 1.088921 |
| C12 | C14 | 1.326096 |
| C12 | H37 | 1.083384 |
| C15 | H38 | 1.094990 |
| C15 | C17 | 1.463123 |
| C15 | C16 | 1.511685 |
| C16 | C18 | 1.389291 |
| C16 | C19 | 1.386396 |
| C18 | C20 | 1.386154 |
| C18 | H39 | 1.083533 |
| C19 | H40 | 1.082295 |
| C19 | C21 | 1.388090 |
| C20 | C22 | 1.390902 |
| C21 | C22 | 1.385491 |
| C21 | H41 | 1.081579 |
| C22 | H42 | 1.082288 |
| C23 | C24 | 1.388995 |
| C23 | C25 | 1.386640 |
| C24 | C26 | 1.387375 |
| C24 | H43 | 1.082519 |
| C25 | H44 | 1.082465 |
| C25 | C27 | 1.387719 |
| C26 | C28 | 1.388502 |
| C26 | H45 | 1.082001 |
| C27 | C28 | 1.387810 |
| C27 | H46 | 1.081741 |
| C28 | H47 | 1.081564 |
Solvation input
| CPCM Dielectric | -0.03709032Eh |
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 | -2050.67299699 | Eh |
| Nuclear Repulsion | 2683.81604964 | Eh |
| Electronic Energy | -4734.48904662 | Eh |
| One Electron Energy | -8143.07338994 | Eh |
| Two Electron Energy | 3408.58434332 | Eh |
| Potential Energy | -4095.13389398 | Eh |
| Kinetic Energy | 2044.46089700 | Eh |
| Virial Ratio | 2.00303850 | |
| Dispersion correction | -0.023591497 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.31731 | -0.53412 | 0.78319 |
| y | 42.45814 | -41.25318 | 1.20496 |
| z | 9.94108 | -8.73106 | 1.21002 |
| μ [Debye] | 4.77523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67299699 | Eh |
| Final Single Point Energy | -2050.69658848 | |
| CPCM Dielectric | -0.03709032 | Eh |
| Nuclear Repulsion | 2683.81604964 | Eh |
| Dispersion correction | -0.023591497 | Eh |
Report data
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