GENERAL INFO
| Title: | Cypermethrin_zeta_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420978 |
| 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 | 1.721345 |
| Cl2 | C14 | 1.723020 |
| O3 | C15 | 1.421889 |
| O3 | C13 | 1.343145 |
| O4 | C13 | 1.203387 |
| O5 | C20 | 1.361647 |
| O5 | C23 | 1.370289 |
| N6 | C17 | 1.148187 |
| C7 | C10 | 1.509010 |
| C7 | C8 | 1.501984 |
| C7 | C9 | 1.517100 |
| C7 | C11 | 1.509330 |
| C8 | H29 | 1.084043 |
| C8 | C12 | 1.467929 |
| C8 | C9 | 1.514480 |
| C9 | H30 | 1.084467 |
| C9 | C13 | 1.472635 |
| C10 | H32 | 1.091240 |
| C10 | H31 | 1.091728 |
| C10 | H33 | 1.087478 |
| C11 | H36 | 1.091286 |
| C11 | H34 | 1.089252 |
| C11 | H35 | 1.091571 |
| C12 | C14 | 1.326722 |
| C12 | H37 | 1.083562 |
| C15 | C16 | 1.510642 |
| C15 | H38 | 1.094196 |
| C15 | C17 | 1.464577 |
| C16 | C19 | 1.385876 |
| C16 | C18 | 1.390429 |
| C18 | C20 | 1.387016 |
| C18 | H39 | 1.083995 |
| C19 | C21 | 1.388452 |
| C19 | H40 | 1.082522 |
| C20 | C22 | 1.390718 |
| C21 | H41 | 1.081969 |
| C21 | C22 | 1.383922 |
| C22 | H42 | 1.082736 |
| C23 | C24 | 1.390031 |
| C23 | C25 | 1.387430 |
| C24 | C26 | 1.387212 |
| C24 | H43 | 1.083119 |
| C25 | H44 | 1.083072 |
| C25 | C27 | 1.387729 |
| C26 | H45 | 1.082519 |
| C26 | C28 | 1.388841 |
| C27 | C28 | 1.387954 |
| C27 | H46 | 1.082599 |
| C28 | H47 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.03096468Eh |
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 | -2050.68698212 | Eh |
| Nuclear Repulsion | 2728.32783709 | Eh |
| Electronic Energy | -4779.01481922 | Eh |
| One Electron Energy | -8232.01346718 | Eh |
| Two Electron Energy | 3452.99864796 | Eh |
| Potential Energy | -4095.16170140 | Eh |
| Kinetic Energy | 2044.47471927 | Eh |
| Virial Ratio | 2.00303856 | |
| Dispersion correction | -0.023877256 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.44763 | -4.10368 | -0.65605 |
| y | -35.32569 | 34.74152 | -0.58418 |
| z | 14.34944 | -13.21061 | 1.13883 |
| μ [Debye] | 3.65578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68698212 | Eh |
| Final Single Point Energy | -2050.71085938 | |
| CPCM Dielectric | -0.03096468 | Eh |
| Nuclear Repulsion | 2728.32783709 | Eh |
| Dispersion correction | -0.023877256 | Eh |
Report data
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