GENERAL INFO
| Title: | Cypermethrin_theta_CONF264_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421468 |
| 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 | 1.722287 |
| Cl2 | C14 | 1.722431 |
| O3 | C13 | 1.339886 |
| O3 | C15 | 1.419496 |
| O4 | C13 | 1.204301 |
| O5 | C23 | 1.369769 |
| O5 | C20 | 1.361410 |
| N6 | C17 | 1.148160 |
| C7 | C11 | 1.510589 |
| C7 | C9 | 1.515262 |
| C7 | C8 | 1.498197 |
| C7 | C10 | 1.510062 |
| C8 | C12 | 1.466994 |
| C8 | C9 | 1.526223 |
| C8 | H29 | 1.083219 |
| C9 | H30 | 1.084103 |
| C9 | C13 | 1.472686 |
| C10 | H32 | 1.086891 |
| C10 | H31 | 1.091195 |
| C10 | H33 | 1.091574 |
| C11 | H35 | 1.089342 |
| C11 | H34 | 1.091187 |
| C11 | H36 | 1.091428 |
| C12 | C14 | 1.327343 |
| C12 | H37 | 1.083509 |
| C15 | H38 | 1.094640 |
| C15 | C17 | 1.464173 |
| C15 | C16 | 1.510944 |
| C16 | C18 | 1.384822 |
| C16 | C19 | 1.390498 |
| C18 | C20 | 1.389121 |
| C18 | H39 | 1.083576 |
| C19 | C21 | 1.385212 |
| C19 | H40 | 1.082643 |
| C20 | C22 | 1.388791 |
| C21 | H41 | 1.082008 |
| C21 | C22 | 1.387874 |
| C22 | H42 | 1.082276 |
| C23 | C24 | 1.387092 |
| C23 | C25 | 1.389619 |
| C24 | H43 | 1.083010 |
| C24 | C26 | 1.387595 |
| C25 | C27 | 1.387268 |
| C25 | H44 | 1.082968 |
| C26 | C28 | 1.387841 |
| C26 | H45 | 1.082370 |
| C27 | H46 | 1.082448 |
| C27 | C28 | 1.388590 |
| C28 | H47 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03191301Eh |
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 | -2050.68384227 | Eh |
| Nuclear Repulsion | 2732.60446925 | Eh |
| Electronic Energy | -4783.28831152 | Eh |
| One Electron Energy | -8240.41342963 | Eh |
| Two Electron Energy | 3457.12511811 | Eh |
| Potential Energy | -4095.16169911 | Eh |
| Kinetic Energy | 2044.47785684 | Eh |
| Virial Ratio | 2.00303549 | |
| Dispersion correction | -0.024291045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.55778 | 12.91602 | 1.35824 |
| y | 2.78541 | -3.27077 | -0.48536 |
| z | 17.11622 | -16.49499 | 0.62123 |
| μ [Debye] | 3.99176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68384227 | Eh |
| Final Single Point Energy | -2050.70813332 | |
| CPCM Dielectric | -0.03191301 | Eh |
| Nuclear Repulsion | 2732.60446925 | Eh |
| Dispersion correction | -0.024291045 | Eh |
Report data
This HTML file
