GENERAL INFO
| Title: | Cypermethrin_theta_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457649 |
| 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 | 1.720104 |
| Cl2 | C14 | 1.719556 |
| O3 | C13 | 1.343716 |
| O3 | C15 | 1.415514 |
| O4 | C13 | 1.204366 |
| O5 | C23 | 1.373600 |
| O5 | C20 | 1.360928 |
| N6 | C17 | 1.149125 |
| C7 | C11 | 1.510009 |
| C7 | C8 | 1.488390 |
| C7 | C9 | 1.516422 |
| C7 | C10 | 1.508984 |
| C8 | C12 | 1.479450 |
| C8 | H29 | 1.087419 |
| C8 | C9 | 1.522196 |
| C9 | C13 | 1.469870 |
| C9 | H30 | 1.083842 |
| C10 | H31 | 1.091223 |
| C10 | H33 | 1.087303 |
| C10 | H32 | 1.091613 |
| C11 | H36 | 1.090706 |
| C11 | H34 | 1.091797 |
| C11 | H35 | 1.091258 |
| C12 | C14 | 1.325818 |
| C12 | H37 | 1.084088 |
| C15 | H38 | 1.094334 |
| C15 | C17 | 1.471207 |
| C15 | C16 | 1.510757 |
| C16 | C18 | 1.391137 |
| C16 | C19 | 1.384961 |
| C18 | C20 | 1.386388 |
| C18 | H39 | 1.082754 |
| C19 | H40 | 1.082511 |
| C19 | C21 | 1.389904 |
| C20 | C22 | 1.392217 |
| C21 | H41 | 1.081970 |
| C21 | C22 | 1.383235 |
| C22 | H42 | 1.082800 |
| C23 | C24 | 1.385636 |
| C23 | C25 | 1.389167 |
| C24 | C26 | 1.388876 |
| C24 | H43 | 1.082876 |
| C25 | C27 | 1.386577 |
| C25 | H44 | 1.083277 |
| C26 | C28 | 1.387054 |
| C26 | H45 | 1.082398 |
| C27 | C28 | 1.389259 |
| C27 | H46 | 1.082369 |
| C28 | H47 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.03231570Eh |
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 | -2050.68243777 | Eh |
| Nuclear Repulsion | 2919.35356277 | Eh |
| Electronic Energy | -4970.03600054 | Eh |
| One Electron Energy | -8615.14771293 | Eh |
| Two Electron Energy | 3645.11171239 | Eh |
| Potential Energy | -4095.15568022 | Eh |
| Kinetic Energy | 2044.47324245 | Eh |
| Virial Ratio | 2.00303706 | |
| Dispersion correction | -0.027645858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.53632 | 9.84608 | 0.30976 |
| y | -11.60050 | 10.91064 | -0.68986 |
| z | 12.61081 | -10.16926 | 2.44155 |
| μ [Debye] | 6.49680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68243777 | Eh |
| Final Single Point Energy | -2050.71008362 | |
| CPCM Dielectric | -0.0323157 | Eh |
| Nuclear Repulsion | 2919.35356277 | Eh |
| Dispersion correction | -0.027645858 | Eh |
Report data
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