GENERAL INFO
| Title: | Cypermethrin_zeta_CONF351_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421027 |
| 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 | 1.719284 |
| Cl2 | C14 | 1.720548 |
| O3 | C13 | 1.344129 |
| O3 | C15 | 1.419532 |
| O4 | C13 | 1.204119 |
| O5 | C23 | 1.369826 |
| O5 | C20 | 1.361614 |
| N6 | C17 | 1.148729 |
| C7 | C9 | 1.524355 |
| C7 | C11 | 1.508630 |
| C7 | C8 | 1.491005 |
| C7 | C10 | 1.507831 |
| C8 | C9 | 1.507642 |
| C8 | C12 | 1.479792 |
| C8 | H29 | 1.087570 |
| C9 | H30 | 1.084423 |
| C9 | C13 | 1.471696 |
| C10 | H32 | 1.091563 |
| C10 | H33 | 1.088583 |
| C10 | H31 | 1.091512 |
| C11 | H35 | 1.091202 |
| C11 | H34 | 1.091864 |
| C11 | H36 | 1.090615 |
| C12 | H37 | 1.084307 |
| C12 | C14 | 1.325152 |
| C15 | C16 | 1.507757 |
| C15 | C17 | 1.468831 |
| C15 | H38 | 1.093854 |
| C16 | C18 | 1.390861 |
| C16 | C19 | 1.386427 |
| C18 | C20 | 1.387237 |
| C18 | H39 | 1.083747 |
| C19 | C21 | 1.388500 |
| C19 | H40 | 1.082531 |
| C20 | C22 | 1.390928 |
| C21 | H41 | 1.081831 |
| C21 | C22 | 1.383296 |
| C22 | H42 | 1.082753 |
| C23 | C24 | 1.389497 |
| C23 | C25 | 1.386997 |
| C24 | C26 | 1.387329 |
| C24 | H43 | 1.083004 |
| C25 | C27 | 1.387687 |
| C25 | H44 | 1.082835 |
| C26 | H45 | 1.082359 |
| C26 | C28 | 1.388670 |
| C27 | H46 | 1.082378 |
| C27 | C28 | 1.387595 |
| C28 | H47 | 1.082000 |
Solvation input
| CPCM Dielectric | -0.03295088Eh |
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 | -2050.68538369 | Eh |
| Nuclear Repulsion | 2782.37521865 | Eh |
| Electronic Energy | -4833.06060234 | Eh |
| One Electron Energy | -8340.51335303 | Eh |
| Two Electron Energy | 3507.45275069 | Eh |
| Potential Energy | -4095.16305719 | Eh |
| Kinetic Energy | 2044.47767350 | Eh |
| Virial Ratio | 2.00303633 | |
| Dispersion correction | -0.023897201 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.54667 | -12.82996 | -0.28329 |
| y | -3.56456 | 3.91416 | 0.34960 |
| z | 28.00507 | -24.62447 | 3.38060 |
| μ [Debye] | 8.66859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68538369 | Eh |
| Final Single Point Energy | -2050.70928089 | |
| CPCM Dielectric | -0.03295088 | Eh |
| Nuclear Repulsion | 2782.37521865 | Eh |
| Dispersion correction | -0.023897201 | Eh |
Report data
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