GENERAL INFO
| Title: | Cypermethrin_beta_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457215 |
| 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 | 1.720229 |
| Cl2 | C14 | 1.720249 |
| O3 | C13 | 1.344409 |
| O3 | C15 | 1.425560 |
| O4 | C13 | 1.204252 |
| O5 | C23 | 1.370103 |
| O5 | C20 | 1.361336 |
| N6 | C17 | 1.148458 |
| C7 | C10 | 1.508153 |
| C7 | C11 | 1.509489 |
| C7 | C9 | 1.521753 |
| C7 | C8 | 1.487748 |
| C8 | C12 | 1.479165 |
| C8 | H29 | 1.087577 |
| C8 | C9 | 1.515662 |
| C9 | C13 | 1.469381 |
| C9 | H30 | 1.083834 |
| C10 | H33 | 1.091651 |
| C10 | H32 | 1.091602 |
| C10 | H31 | 1.087483 |
| C11 | H35 | 1.091938 |
| C11 | H34 | 1.090902 |
| C11 | H36 | 1.091230 |
| C12 | C14 | 1.326128 |
| C12 | H37 | 1.084321 |
| C15 | C17 | 1.464387 |
| C15 | H38 | 1.094701 |
| C15 | C16 | 1.510225 |
| C16 | C18 | 1.387124 |
| C16 | C19 | 1.390534 |
| C18 | C20 | 1.389948 |
| C18 | H39 | 1.082833 |
| C19 | H40 | 1.083205 |
| C19 | C21 | 1.385634 |
| C20 | C22 | 1.388098 |
| C21 | H41 | 1.081919 |
| C21 | C22 | 1.386250 |
| C22 | H42 | 1.082783 |
| C23 | C24 | 1.389439 |
| C23 | C25 | 1.386704 |
| C24 | C26 | 1.387220 |
| C24 | H43 | 1.083172 |
| C25 | C27 | 1.388031 |
| C25 | H44 | 1.082967 |
| C26 | H45 | 1.082406 |
| C26 | C28 | 1.389084 |
| C27 | H46 | 1.082447 |
| C27 | C28 | 1.387695 |
| C28 | H47 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.02933740Eh |
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 | -2050.68402546 | Eh |
| Nuclear Repulsion | 2824.44927194 | Eh |
| Electronic Energy | -4875.13329739 | Eh |
| One Electron Energy | -8424.90336206 | Eh |
| Two Electron Energy | 3549.77006466 | Eh |
| Potential Energy | -4095.16330259 | Eh |
| Kinetic Energy | 2044.47927713 | Eh |
| Virial Ratio | 2.00303488 | |
| Dispersion correction | -0.025719819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.81001 | -3.35273 | -1.54272 |
| y | -2.30326 | 1.77262 | -0.53064 |
| z | 26.80643 | -26.15535 | 0.65107 |
| μ [Debye] | 4.46479 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68402546 | Eh |
| Final Single Point Energy | -2050.70974528 | |
| CPCM Dielectric | -0.0293374 | Eh |
| Nuclear Repulsion | 2824.44927194 | Eh |
| Dispersion correction | -0.025719819 | Eh |
Report data
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