GENERAL INFO
| Title: | Cypermethrin_zeta_CONF314_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421044 |
| 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 | 1.719134 |
| Cl2 | C14 | 1.720089 |
| O3 | C13 | 1.346347 |
| O3 | C15 | 1.422745 |
| O4 | C13 | 1.203429 |
| O5 | C23 | 1.370145 |
| O5 | C20 | 1.360605 |
| N6 | C17 | 1.148584 |
| C7 | C8 | 1.488374 |
| C7 | C11 | 1.509204 |
| C7 | C9 | 1.524579 |
| C7 | C10 | 1.508286 |
| C8 | C12 | 1.479572 |
| C8 | H29 | 1.087451 |
| C8 | C9 | 1.514194 |
| C9 | H30 | 1.083785 |
| C9 | C13 | 1.470653 |
| C10 | H32 | 1.087135 |
| C10 | H33 | 1.091143 |
| C10 | H31 | 1.091408 |
| C11 | H35 | 1.090275 |
| C11 | H36 | 1.091555 |
| C11 | H34 | 1.091183 |
| C12 | C14 | 1.325074 |
| C12 | H37 | 1.084209 |
| C15 | C16 | 1.507827 |
| C15 | H38 | 1.093354 |
| C15 | C17 | 1.465447 |
| C16 | C19 | 1.386696 |
| C16 | C18 | 1.391629 |
| C18 | C20 | 1.386925 |
| C18 | H39 | 1.083977 |
| C19 | H40 | 1.082466 |
| C19 | C21 | 1.388799 |
| C20 | C22 | 1.391772 |
| C21 | H41 | 1.081919 |
| C21 | C22 | 1.382820 |
| C22 | H42 | 1.082760 |
| C23 | C24 | 1.389461 |
| C23 | C25 | 1.387123 |
| C24 | H43 | 1.083043 |
| C24 | C26 | 1.387576 |
| C25 | H44 | 1.082779 |
| C25 | C27 | 1.387681 |
| C26 | H45 | 1.082338 |
| C26 | C28 | 1.388649 |
| C27 | H46 | 1.082396 |
| C27 | C28 | 1.387570 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.02918704Eh |
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 | -2050.68429078 | Eh |
| Nuclear Repulsion | 2737.58330452 | Eh |
| Electronic Energy | -4788.26759530 | Eh |
| One Electron Energy | -8250.99012890 | Eh |
| Two Electron Energy | 3462.72253360 | Eh |
| Potential Energy | -4095.16096278 | Eh |
| Kinetic Energy | 2044.47667200 | Eh |
| Virial Ratio | 2.00303629 | |
| Dispersion correction | -0.023715820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.58431 | -12.57109 | 0.01322 |
| y | -13.19681 | 13.70927 | 0.51246 |
| z | 27.57279 | -25.21215 | 2.36064 |
| μ [Debye] | 6.14011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68429078 | Eh |
| Final Single Point Energy | -2050.7080066 | |
| CPCM Dielectric | -0.02918704 | Eh |
| Nuclear Repulsion | 2737.58330452 | Eh |
| Dispersion correction | -0.023715820 | Eh |
Report data
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