GENERAL INFO
| Title: | Cypermethrin_zeta_CONF297_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458127 |
| 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 | 1.721306 |
| Cl2 | C14 | 1.722377 |
| O3 | C13 | 1.342508 |
| O3 | C15 | 1.422150 |
| O4 | C13 | 1.203531 |
| O5 | C23 | 1.373242 |
| O5 | C20 | 1.359481 |
| N6 | C17 | 1.148635 |
| C7 | C9 | 1.517134 |
| C7 | C10 | 1.509003 |
| C7 | C11 | 1.509231 |
| C7 | C8 | 1.500708 |
| C8 | C9 | 1.516488 |
| C8 | H29 | 1.084090 |
| C8 | C12 | 1.467726 |
| C9 | H30 | 1.084127 |
| C9 | C13 | 1.471943 |
| C10 | H31 | 1.091533 |
| C10 | H33 | 1.091718 |
| C10 | H32 | 1.087703 |
| C11 | H36 | 1.089436 |
| C11 | H35 | 1.091483 |
| C11 | H34 | 1.091690 |
| C12 | H37 | 1.083516 |
| C12 | C14 | 1.327091 |
| C15 | C17 | 1.467853 |
| C15 | H38 | 1.092774 |
| C15 | C16 | 1.512390 |
| C16 | C19 | 1.389467 |
| C16 | C18 | 1.388518 |
| C18 | C20 | 1.389320 |
| C18 | H39 | 1.082168 |
| C19 | C21 | 1.386813 |
| C19 | H40 | 1.082788 |
| C20 | C22 | 1.390007 |
| C21 | H41 | 1.082066 |
| C21 | C22 | 1.384296 |
| C22 | H42 | 1.082833 |
| C23 | C25 | 1.388253 |
| C23 | C24 | 1.385271 |
| C24 | H43 | 1.082716 |
| C24 | C26 | 1.388416 |
| C25 | H44 | 1.083006 |
| C25 | C27 | 1.386756 |
| C26 | C28 | 1.387419 |
| C26 | H45 | 1.082115 |
| C27 | H46 | 1.082139 |
| C27 | C28 | 1.388977 |
| C28 | H47 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03298983Eh |
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 | -2050.68504813 | Eh |
| Nuclear Repulsion | 2758.50434954 | Eh |
| Electronic Energy | -4809.18939768 | Eh |
| One Electron Energy | -8293.66024161 | Eh |
| Two Electron Energy | 3484.47084393 | Eh |
| Potential Energy | -4095.17204530 | Eh |
| Kinetic Energy | 2044.48699717 | Eh |
| Virial Ratio | 2.00303159 | |
| Dispersion correction | -0.023769828 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.34849 | -13.00352 | 1.34497 |
| y | -5.58757 | 7.01161 | 1.42403 |
| z | -22.35136 | 23.12734 | 0.77598 |
| μ [Debye] | 5.35527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68504813 | Eh |
| Final Single Point Energy | -2050.70881796 | |
| CPCM Dielectric | -0.03298983 | Eh |
| Nuclear Repulsion | 2758.50434954 | Eh |
| Dispersion correction | -0.023769828 | Eh |
Report data
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