GENERAL INFO
| Title: | Cypermethrin_beta_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421989 |
| 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 | 1.721270 |
| Cl2 | C14 | 1.722927 |
| O3 | C15 | 1.417526 |
| O3 | C13 | 1.344795 |
| O4 | C13 | 1.203069 |
| O5 | C20 | 1.361606 |
| O5 | C23 | 1.369225 |
| N6 | C17 | 1.148158 |
| C7 | C11 | 1.509643 |
| C7 | C10 | 1.508513 |
| C7 | C9 | 1.515194 |
| C7 | C8 | 1.499353 |
| C8 | C12 | 1.467111 |
| C8 | C9 | 1.520483 |
| C8 | H29 | 1.084053 |
| C9 | C13 | 1.472226 |
| C9 | H30 | 1.084067 |
| C10 | H31 | 1.091796 |
| C10 | H33 | 1.091726 |
| C10 | H32 | 1.087842 |
| C11 | H34 | 1.091416 |
| C11 | H35 | 1.089484 |
| C11 | H36 | 1.091655 |
| C12 | C14 | 1.327059 |
| C12 | H37 | 1.083501 |
| C15 | C17 | 1.465628 |
| C15 | H38 | 1.095662 |
| C15 | C16 | 1.513573 |
| C16 | C19 | 1.389043 |
| C16 | C18 | 1.387051 |
| C18 | H39 | 1.083435 |
| C18 | C20 | 1.389765 |
| C19 | H40 | 1.082266 |
| C19 | C21 | 1.386471 |
| C20 | C22 | 1.388146 |
| C21 | H41 | 1.081936 |
| C21 | C22 | 1.385760 |
| C22 | H42 | 1.082689 |
| C23 | C25 | 1.389632 |
| C23 | C24 | 1.387560 |
| C24 | H43 | 1.082782 |
| C24 | C26 | 1.387498 |
| C25 | C27 | 1.387528 |
| C25 | H44 | 1.082842 |
| C26 | H45 | 1.082270 |
| C26 | C28 | 1.387728 |
| C27 | H46 | 1.082350 |
| C27 | C28 | 1.388411 |
| C28 | H47 | 1.081968 |
Solvation input
| CPCM Dielectric | -0.03187005Eh |
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 | -2050.68605987 | Eh |
| Nuclear Repulsion | 2691.28165257 | Eh |
| Electronic Energy | -4741.96771245 | Eh |
| One Electron Energy | -8158.00779756 | Eh |
| Two Electron Energy | 3416.04008512 | Eh |
| Potential Energy | -4095.15758965 | Eh |
| Kinetic Energy | 2044.47152978 | Eh |
| Virial Ratio | 2.00303968 | |
| Dispersion correction | -0.022972461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.90248 | -15.38361 | -0.48113 |
| y | 3.73288 | -4.48598 | -0.75309 |
| z | 26.23109 | -25.70239 | 0.52870 |
| μ [Debye] | 2.63927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68605987 | Eh |
| Final Single Point Energy | -2050.70903233 | |
| CPCM Dielectric | -0.03187005 | Eh |
| Nuclear Repulsion | 2691.28165257 | Eh |
| Dispersion correction | -0.022972461 | Eh |
Report data
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