GENERAL INFO
| Title: | Cypermethrin_zeta_CONF161_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421101 |
| 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 | 1.721027 |
| Cl2 | C14 | 1.723192 |
| O3 | C13 | 1.343979 |
| O3 | C15 | 1.427396 |
| O4 | C13 | 1.203865 |
| O5 | C20 | 1.359082 |
| O5 | C23 | 1.376422 |
| N6 | C17 | 1.147846 |
| C7 | C10 | 1.509349 |
| C7 | C8 | 1.499832 |
| C7 | C11 | 1.509541 |
| C7 | C9 | 1.517629 |
| C8 | H29 | 1.083888 |
| C8 | C12 | 1.467036 |
| C8 | C9 | 1.518522 |
| C9 | H30 | 1.083898 |
| C9 | C13 | 1.472312 |
| C10 | H33 | 1.086708 |
| C10 | H31 | 1.090887 |
| C10 | H32 | 1.090636 |
| C11 | H36 | 1.089111 |
| C11 | H34 | 1.091431 |
| C11 | H35 | 1.091209 |
| C12 | C14 | 1.326792 |
| C12 | H37 | 1.083324 |
| C15 | C16 | 1.508338 |
| C15 | H38 | 1.093966 |
| C15 | C17 | 1.463161 |
| C16 | C19 | 1.385497 |
| C16 | C18 | 1.392504 |
| C18 | H39 | 1.083484 |
| C18 | C20 | 1.386434 |
| C19 | C21 | 1.389688 |
| C19 | H40 | 1.081910 |
| C20 | C22 | 1.393056 |
| C21 | H41 | 1.082010 |
| C21 | C22 | 1.382099 |
| C22 | H42 | 1.082874 |
| C23 | C25 | 1.386128 |
| C23 | C24 | 1.386318 |
| C24 | C26 | 1.388088 |
| C24 | H43 | 1.082864 |
| C25 | H44 | 1.082900 |
| C25 | C27 | 1.388041 |
| C26 | C28 | 1.388469 |
| C26 | H45 | 1.082242 |
| C27 | C28 | 1.388193 |
| C27 | H46 | 1.082236 |
| C28 | H47 | 1.082147 |
Solvation input
| CPCM Dielectric | -0.02995360Eh |
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 | -2050.68653152 | Eh |
| Nuclear Repulsion | 2710.80995900 | Eh |
| Electronic Energy | -4761.49649051 | Eh |
| One Electron Energy | -8197.06410843 | Eh |
| Two Electron Energy | 3435.56761792 | Eh |
| Potential Energy | -4095.16908759 | Eh |
| Kinetic Energy | 2044.48255607 | Eh |
| Virial Ratio | 2.00303450 | |
| Dispersion correction | -0.023410739 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.52621 | -8.91537 | -0.38917 |
| y | -27.62965 | 27.35689 | -0.27276 |
| z | 23.53963 | -21.57815 | 1.96148 |
| μ [Debye] | 5.12994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68653152 | Eh |
| Final Single Point Energy | -2050.70994226 | |
| CPCM Dielectric | -0.0299536 | Eh |
| Nuclear Repulsion | 2710.809959 | Eh |
| Dispersion correction | -0.023410739 | Eh |
Report data
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