GENERAL INFO
| Title: | Cypermethrin_zeta_CONF156_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421106 |
| 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 | 1.720911 |
| Cl2 | C14 | 1.722575 |
| O3 | C15 | 1.419217 |
| O3 | C13 | 1.344417 |
| O4 | C13 | 1.203079 |
| O5 | C23 | 1.370485 |
| O5 | C20 | 1.361605 |
| N6 | C17 | 1.148436 |
| C7 | C11 | 1.509161 |
| C7 | C9 | 1.518338 |
| C7 | C8 | 1.502282 |
| C7 | C10 | 1.509298 |
| C8 | C12 | 1.468307 |
| C8 | H29 | 1.084071 |
| C8 | C9 | 1.514192 |
| C9 | C13 | 1.472707 |
| C9 | H30 | 1.084302 |
| C10 | H31 | 1.091903 |
| C10 | H32 | 1.091266 |
| C10 | H33 | 1.087589 |
| C11 | H35 | 1.091656 |
| C11 | H34 | 1.089397 |
| C11 | H36 | 1.091416 |
| C12 | C14 | 1.326908 |
| C12 | H37 | 1.083622 |
| C15 | H38 | 1.095318 |
| C15 | C17 | 1.464494 |
| C15 | C16 | 1.512700 |
| C16 | C19 | 1.389840 |
| C16 | C18 | 1.385338 |
| C18 | H39 | 1.083756 |
| C18 | C20 | 1.389058 |
| C19 | C21 | 1.385903 |
| C19 | H40 | 1.082372 |
| C20 | C22 | 1.389108 |
| C21 | H41 | 1.082018 |
| C21 | C22 | 1.387292 |
| C22 | H42 | 1.082384 |
| C23 | C24 | 1.389474 |
| C23 | C25 | 1.386538 |
| C24 | C26 | 1.387050 |
| C24 | H43 | 1.082891 |
| C25 | C27 | 1.388005 |
| C25 | H44 | 1.082657 |
| C26 | C28 | 1.388774 |
| C26 | H45 | 1.082231 |
| C27 | H46 | 1.082193 |
| C27 | C28 | 1.387355 |
| C28 | H47 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03207742Eh |
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 | -2050.68659440 | Eh |
| Nuclear Repulsion | 2648.00084624 | Eh |
| Electronic Energy | -4698.68744064 | Eh |
| One Electron Energy | -8071.36762154 | Eh |
| Two Electron Energy | 3372.68018090 | Eh |
| Potential Energy | -4095.16019670 | Eh |
| Kinetic Energy | 2044.47360230 | Eh |
| Virial Ratio | 2.00303892 | |
| Dispersion correction | -0.023341808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.23319 | -8.01207 | -0.77888 |
| y | -39.61663 | 38.54557 | -1.07105 |
| z | -15.72192 | 14.01752 | -1.70440 |
| μ [Debye] | 5.48627 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6865944 | Eh |
| Final Single Point Energy | -2050.7099362 | |
| CPCM Dielectric | -0.03207742 | Eh |
| Nuclear Repulsion | 2648.00084624 | Eh |
| Dispersion correction | -0.023341808 | Eh |
Report data
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