GENERAL INFO
| Title: | Cypermethrin_theta_CONF291_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421460 |
| 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 | 1.719401 |
| Cl2 | C14 | 1.720292 |
| O3 | C15 | 1.425009 |
| O3 | C13 | 1.344625 |
| O4 | C13 | 1.204290 |
| O5 | C23 | 1.370794 |
| O5 | C20 | 1.363570 |
| N6 | C17 | 1.148236 |
| C7 | C9 | 1.523402 |
| C7 | C8 | 1.488362 |
| C7 | C11 | 1.509649 |
| C7 | C10 | 1.508375 |
| C8 | C9 | 1.515484 |
| C8 | C12 | 1.479655 |
| C8 | H29 | 1.087561 |
| C9 | H30 | 1.083864 |
| C9 | C13 | 1.470447 |
| C10 | H33 | 1.091721 |
| C10 | H31 | 1.087382 |
| C10 | H32 | 1.091457 |
| C11 | H34 | 1.091859 |
| C11 | H36 | 1.090461 |
| C11 | H35 | 1.091329 |
| C12 | C14 | 1.325221 |
| C12 | H37 | 1.084347 |
| C15 | C16 | 1.508547 |
| C15 | C17 | 1.464519 |
| C15 | H38 | 1.094201 |
| C16 | C19 | 1.387871 |
| C16 | C18 | 1.390315 |
| C18 | C20 | 1.387029 |
| C18 | H39 | 1.084260 |
| C19 | H40 | 1.082146 |
| C19 | C21 | 1.387769 |
| C20 | C22 | 1.389343 |
| C21 | H41 | 1.081922 |
| C21 | C22 | 1.384927 |
| C22 | H42 | 1.082721 |
| C23 | C25 | 1.389944 |
| C23 | C24 | 1.387069 |
| C24 | C26 | 1.387941 |
| C24 | H43 | 1.082833 |
| C25 | H44 | 1.082950 |
| C25 | C27 | 1.387023 |
| C26 | H45 | 1.082390 |
| C26 | C28 | 1.387690 |
| C27 | C28 | 1.388664 |
| C27 | H46 | 1.082379 |
| C28 | H47 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.02909529Eh |
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 | -2050.68415761 | Eh |
| Nuclear Repulsion | 2741.26932458 | Eh |
| Electronic Energy | -4791.95348218 | Eh |
| One Electron Energy | -8258.47751876 | Eh |
| Two Electron Energy | 3466.52403658 | Eh |
| Potential Energy | -4095.16053072 | Eh |
| Kinetic Energy | 2044.47637311 | Eh |
| Virial Ratio | 2.00303637 | |
| Dispersion correction | -0.024217394 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.10372 | 10.94256 | -0.16116 |
| y | 16.99152 | -17.71853 | -0.72700 |
| z | 28.02686 | -26.01725 | 2.00961 |
| μ [Debye] | 5.44741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68415761 | Eh |
| Final Single Point Energy | -2050.708375 | |
| CPCM Dielectric | -0.02909529 | Eh |
| Nuclear Repulsion | 2741.26932458 | Eh |
| Dispersion correction | -0.024217394 | Eh |
Report data
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