GENERAL INFO
| Title: | Cypermethrin_theta_CONF143_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421507 |
| 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 | 1.721289 |
| Cl2 | C14 | 1.723177 |
| O3 | C13 | 1.343693 |
| O3 | C15 | 1.419830 |
| O4 | C13 | 1.203090 |
| O5 | C23 | 1.370342 |
| O5 | C20 | 1.361470 |
| N6 | C17 | 1.147932 |
| C7 | C10 | 1.508951 |
| C7 | C11 | 1.509042 |
| C7 | C9 | 1.517571 |
| C7 | C8 | 1.502412 |
| C8 | C12 | 1.467756 |
| C8 | H29 | 1.083918 |
| C8 | C9 | 1.514336 |
| C9 | C13 | 1.472678 |
| C9 | H30 | 1.084548 |
| C10 | H33 | 1.087172 |
| C10 | H31 | 1.091551 |
| C10 | H32 | 1.090781 |
| C11 | H34 | 1.091455 |
| C11 | H36 | 1.089101 |
| C11 | H35 | 1.091317 |
| C12 | C14 | 1.326634 |
| C12 | H37 | 1.083651 |
| C15 | C16 | 1.512630 |
| C15 | H38 | 1.094963 |
| C15 | C17 | 1.464377 |
| C16 | C18 | 1.385327 |
| C16 | C19 | 1.390114 |
| C18 | H39 | 1.083902 |
| C18 | C20 | 1.389272 |
| C19 | C21 | 1.385516 |
| C19 | H40 | 1.082529 |
| C20 | C22 | 1.389211 |
| C21 | C22 | 1.387535 |
| C21 | H41 | 1.081935 |
| C22 | H42 | 1.082361 |
| C23 | C24 | 1.389731 |
| C23 | C25 | 1.387135 |
| C24 | C26 | 1.387233 |
| C24 | H43 | 1.083219 |
| C25 | H44 | 1.083204 |
| C25 | C27 | 1.387987 |
| C26 | C28 | 1.388923 |
| C26 | H45 | 1.082438 |
| C27 | H46 | 1.082607 |
| C27 | C28 | 1.387870 |
| C28 | H47 | 1.082109 |
Solvation input
| CPCM Dielectric | -0.03195989Eh |
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 | -2050.68656000 | Eh |
| Nuclear Repulsion | 2651.67663678 | Eh |
| Electronic Energy | -4702.36319678 | Eh |
| One Electron Energy | -8078.72319935 | Eh |
| Two Electron Energy | 3376.36000257 | Eh |
| Potential Energy | -4095.15916675 | Eh |
| Kinetic Energy | 2044.47260675 | Eh |
| Virial Ratio | 2.00303939 | |
| Dispersion correction | -0.023373574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.48952 | 4.57772 | 1.08819 |
| y | 40.27424 | -39.12532 | 1.14891 |
| z | -15.02525 | 13.49867 | -1.52659 |
| μ [Debye] | 5.58886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68656 | Eh |
| Final Single Point Energy | -2050.70993357 | |
| CPCM Dielectric | -0.03195989 | Eh |
| Nuclear Repulsion | 2651.67663678 | Eh |
| Dispersion correction | -0.023373574 | Eh |
Report data
This HTML file
