GENERAL INFO
| Title: | Cypermethrin_theta_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421305 |
| 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 | 1.721471 |
| Cl2 | C14 | 1.722453 |
| O3 | C15 | 1.421528 |
| O3 | C13 | 1.344699 |
| O4 | C13 | 1.204799 |
| O5 | C20 | 1.368655 |
| O5 | C23 | 1.375820 |
| N6 | C17 | 1.150450 |
| C7 | C8 | 1.504818 |
| C7 | C9 | 1.518169 |
| C7 | C10 | 1.509030 |
| C7 | C11 | 1.508329 |
| C8 | C12 | 1.468473 |
| C8 | H29 | 1.084102 |
| C8 | C9 | 1.508651 |
| C9 | H30 | 1.084522 |
| C9 | C13 | 1.471823 |
| C10 | H31 | 1.092049 |
| C10 | H33 | 1.088101 |
| C10 | H32 | 1.091147 |
| C11 | H36 | 1.091358 |
| C11 | H34 | 1.091091 |
| C11 | H35 | 1.088931 |
| C12 | C14 | 1.326989 |
| C12 | H37 | 1.083698 |
| C15 | H38 | 1.094921 |
| C15 | C17 | 1.463241 |
| C15 | C16 | 1.512351 |
| C16 | C18 | 1.390055 |
| C16 | C19 | 1.386304 |
| C18 | C20 | 1.385506 |
| C18 | H39 | 1.083483 |
| C19 | H40 | 1.082246 |
| C19 | C21 | 1.388572 |
| C20 | C22 | 1.390855 |
| C21 | C22 | 1.385021 |
| C21 | H41 | 1.081603 |
| C22 | H42 | 1.082450 |
| C23 | C24 | 1.389216 |
| C23 | C25 | 1.386366 |
| C24 | C26 | 1.387216 |
| C24 | H43 | 1.082906 |
| C25 | H44 | 1.082555 |
| C25 | C27 | 1.388368 |
| C26 | C28 | 1.389149 |
| C26 | H45 | 1.082119 |
| C27 | C28 | 1.387826 |
| C27 | H46 | 1.082094 |
| C28 | H47 | 1.081692 |
Solvation input
| CPCM Dielectric | -0.03723896Eh |
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 | -2050.67246850 | Eh |
| Nuclear Repulsion | 2702.60468067 | Eh |
| Electronic Energy | -4753.27714918 | Eh |
| One Electron Energy | -8180.62879544 | Eh |
| Two Electron Energy | 3427.35164627 | Eh |
| Potential Energy | -4095.12151631 | Eh |
| Kinetic Energy | 2044.44904781 | Eh |
| Virial Ratio | 2.00304406 | |
| Dispersion correction | -0.024426574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.97958 | 1.66915 | 0.68958 |
| y | 42.16234 | -40.94571 | 1.21663 |
| z | 5.47366 | -4.51374 | 0.95991 |
| μ [Debye] | 4.31142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6724685 | Eh |
| Final Single Point Energy | -2050.69689508 | |
| CPCM Dielectric | -0.03723896 | Eh |
| Nuclear Repulsion | 2702.60468067 | Eh |
| Dispersion correction | -0.024426574 | Eh |
Report data
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