GENERAL INFO
| Title: | Cypermethrin_zeta_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458162 |
| 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 | 1.719799 |
| Cl2 | C14 | 1.722452 |
| O3 | C15 | 1.422765 |
| O3 | C13 | 1.341523 |
| O4 | C13 | 1.204615 |
| O5 | C20 | 1.369168 |
| O5 | C23 | 1.366176 |
| N6 | C17 | 1.148280 |
| C7 | C11 | 1.511247 |
| C7 | C8 | 1.500363 |
| C7 | C9 | 1.512749 |
| C7 | C10 | 1.509743 |
| C8 | H29 | 1.083407 |
| C8 | C12 | 1.467082 |
| C8 | C9 | 1.525531 |
| C9 | C13 | 1.472387 |
| C9 | H30 | 1.084198 |
| C10 | H31 | 1.091578 |
| C10 | H33 | 1.087010 |
| C10 | H32 | 1.091436 |
| C11 | H35 | 1.089367 |
| C11 | H34 | 1.091406 |
| C11 | H36 | 1.091436 |
| C12 | H37 | 1.083398 |
| C12 | C14 | 1.327871 |
| C15 | C17 | 1.464088 |
| C15 | H38 | 1.094474 |
| C15 | C16 | 1.510474 |
| C16 | C18 | 1.391192 |
| C16 | C19 | 1.385886 |
| C18 | C20 | 1.382116 |
| C18 | H39 | 1.083887 |
| C19 | H40 | 1.082538 |
| C19 | C21 | 1.389034 |
| C20 | C22 | 1.389390 |
| C21 | C22 | 1.384983 |
| C21 | H41 | 1.081835 |
| C22 | H42 | 1.083028 |
| C23 | C25 | 1.389482 |
| C23 | C24 | 1.390127 |
| C24 | H43 | 1.083100 |
| C24 | C26 | 1.385512 |
| C25 | H44 | 1.082414 |
| C25 | C27 | 1.388717 |
| C26 | H45 | 1.082582 |
| C26 | C28 | 1.389116 |
| C27 | H46 | 1.082256 |
| C27 | C28 | 1.386902 |
| C28 | H47 | 1.081974 |
Solvation input
| CPCM Dielectric | -0.03250998Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68279808 | Eh |
| Nuclear Repulsion | 2950.93621349 | Eh |
| Electronic Energy | -5001.61901157 | Eh |
| One Electron Energy | -8677.34949729 | Eh |
| Two Electron Energy | 3675.73048572 | Eh |
| Potential Energy | -4095.15655464 | Eh |
| Kinetic Energy | 2044.47375656 | Eh |
| Virial Ratio | 2.00303699 | |
| Dispersion correction | -0.029476860 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.08149 | -8.75187 | -0.67037 |
| y | 10.82411 | -10.15003 | 0.67408 |
| z | 7.68461 | -6.03956 | 1.64505 |
| μ [Debye] | 4.82939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68279808 | Eh |
| Final Single Point Energy | -2050.71227494 | |
| CPCM Dielectric | -0.03250998 | Eh |
| Nuclear Repulsion | 2950.93621349 | Eh |
| Dispersion correction | -0.029476860 | Eh |
Report data
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