GENERAL INFO
| Title: | Cypermethrin_zeta_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420904 |
| 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 | 1.719498 |
| Cl2 | C14 | 1.721364 |
| O3 | C13 | 1.339802 |
| O3 | C15 | 1.415552 |
| O4 | C13 | 1.207101 |
| O5 | C20 | 1.370128 |
| O5 | C23 | 1.374048 |
| N6 | C17 | 1.150152 |
| C7 | C8 | 1.497321 |
| C7 | C11 | 1.510211 |
| C7 | C9 | 1.518116 |
| C7 | C10 | 1.510253 |
| C8 | H29 | 1.083341 |
| C8 | C12 | 1.468243 |
| C8 | C9 | 1.523822 |
| C9 | C13 | 1.471262 |
| C9 | H30 | 1.084112 |
| C10 | H32 | 1.091322 |
| C10 | H33 | 1.087181 |
| C10 | H31 | 1.091292 |
| C11 | H34 | 1.091181 |
| C11 | H35 | 1.090931 |
| C11 | H36 | 1.089208 |
| C12 | C14 | 1.327026 |
| C12 | H37 | 1.083169 |
| C15 | C16 | 1.513193 |
| C15 | C17 | 1.463391 |
| C15 | H38 | 1.095556 |
| C16 | C19 | 1.389336 |
| C16 | C18 | 1.386523 |
| C18 | C20 | 1.387479 |
| C18 | H39 | 1.083998 |
| C19 | C21 | 1.386311 |
| C19 | H40 | 1.082916 |
| C20 | C22 | 1.386654 |
| C21 | H41 | 1.082089 |
| C21 | C22 | 1.387621 |
| C22 | H42 | 1.082337 |
| C23 | C24 | 1.390335 |
| C23 | C25 | 1.388546 |
| C24 | C26 | 1.389042 |
| C24 | H43 | 1.082289 |
| C25 | H44 | 1.082892 |
| C25 | C27 | 1.385998 |
| C26 | H45 | 1.082328 |
| C26 | C28 | 1.387152 |
| C27 | H46 | 1.082324 |
| C27 | C28 | 1.388388 |
| C28 | H47 | 1.081100 |
Solvation input
| CPCM Dielectric | -0.03776179Eh |
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 | -2050.66970047 | Eh |
| Nuclear Repulsion | 2981.42629499 | Eh |
| Electronic Energy | -5032.09599546 | Eh |
| One Electron Energy | -8738.28373052 | Eh |
| Two Electron Energy | 3706.18773506 | Eh |
| Potential Energy | -4095.12512417 | Eh |
| Kinetic Energy | 2044.45542370 | Eh |
| Virial Ratio | 2.00303958 | |
| Dispersion correction | -0.030874702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.91217 | -10.49652 | -0.58435 |
| y | 13.06382 | -11.94724 | 1.11658 |
| z | 13.33787 | -11.76297 | 1.57490 |
| μ [Debye] | 5.12695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66970047 | Eh |
| Final Single Point Energy | -2050.70057517 | |
| CPCM Dielectric | -0.03776179 | Eh |
| Nuclear Repulsion | 2981.42629499 | Eh |
| Dispersion correction | -0.030874702 | Eh |
Report data
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