GENERAL INFO
| Title: | Cypermethrin_beta_CONF295_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457260 |
| 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 | 1.721532 |
| Cl2 | C14 | 1.722776 |
| O3 | C13 | 1.342444 |
| O3 | C15 | 1.425811 |
| O4 | C13 | 1.203491 |
| O5 | C23 | 1.371718 |
| O5 | C20 | 1.361787 |
| N6 | C17 | 1.148147 |
| C7 | C9 | 1.517051 |
| C7 | C10 | 1.508423 |
| C7 | C8 | 1.503446 |
| C7 | C11 | 1.508845 |
| C8 | C9 | 1.512076 |
| C8 | C12 | 1.468289 |
| C8 | H29 | 1.084039 |
| C9 | H30 | 1.084533 |
| C9 | C13 | 1.475412 |
| C10 | H33 | 1.091761 |
| C10 | H32 | 1.088317 |
| C10 | H31 | 1.091506 |
| C11 | H35 | 1.091682 |
| C11 | H36 | 1.091351 |
| C11 | H34 | 1.089365 |
| C12 | C14 | 1.326923 |
| C12 | H37 | 1.083474 |
| C15 | C16 | 1.509052 |
| C15 | H38 | 1.094270 |
| C15 | C17 | 1.464498 |
| C16 | C18 | 1.386080 |
| C16 | C19 | 1.391170 |
| C18 | C20 | 1.390017 |
| C18 | H39 | 1.083392 |
| C19 | H40 | 1.083114 |
| C19 | C21 | 1.384407 |
| C20 | C22 | 1.389030 |
| C21 | C22 | 1.387788 |
| C21 | H41 | 1.081975 |
| C22 | H42 | 1.082234 |
| C23 | C25 | 1.385982 |
| C23 | C24 | 1.389349 |
| C24 | H43 | 1.083089 |
| C24 | C26 | 1.386720 |
| C25 | H44 | 1.082826 |
| C25 | C27 | 1.388368 |
| C26 | C28 | 1.389036 |
| C26 | H45 | 1.082367 |
| C27 | H46 | 1.082364 |
| C27 | C28 | 1.387444 |
| C28 | H47 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.03066945Eh |
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 | -2050.68677283 | Eh |
| Nuclear Repulsion | 2678.54636914 | Eh |
| Electronic Energy | -4729.23314197 | Eh |
| One Electron Energy | -8132.58199361 | Eh |
| Two Electron Energy | 3403.34885164 | Eh |
| Potential Energy | -4095.15614026 | Eh |
| Kinetic Energy | 2044.46936743 | Eh |
| Virial Ratio | 2.00304109 | |
| Dispersion correction | -0.022691102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.51769 | -20.23208 | -0.71439 |
| y | 2.41193 | -2.12760 | 0.28432 |
| z | 4.91343 | -5.56785 | -0.65443 |
| μ [Debye] | 2.56642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68677283 | Eh |
| Final Single Point Energy | -2050.70946393 | |
| CPCM Dielectric | -0.03066945 | Eh |
| Nuclear Repulsion | 2678.54636914 | Eh |
| Dispersion correction | -0.022691102 | Eh |
Report data
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