GENERAL INFO
| Title: | Cypermethrin_zeta_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421081 |
| 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 | 1.722470 |
| Cl2 | C14 | 1.722905 |
| O3 | C15 | 1.412602 |
| O3 | C13 | 1.342052 |
| O4 | C13 | 1.203183 |
| O5 | C20 | 1.361962 |
| O5 | C23 | 1.368849 |
| N6 | C17 | 1.148603 |
| C7 | C9 | 1.516704 |
| C7 | C11 | 1.509942 |
| C7 | C8 | 1.499782 |
| C7 | C10 | 1.509930 |
| C8 | C9 | 1.520935 |
| C8 | C12 | 1.467441 |
| C8 | H29 | 1.083210 |
| C9 | H30 | 1.084109 |
| C9 | C13 | 1.473812 |
| C10 | H33 | 1.091715 |
| C10 | H31 | 1.087453 |
| C10 | H32 | 1.091678 |
| C11 | H34 | 1.091703 |
| C11 | H35 | 1.091310 |
| C11 | H36 | 1.089344 |
| C12 | C14 | 1.327157 |
| C12 | H37 | 1.083471 |
| C15 | H38 | 1.094369 |
| C15 | C17 | 1.466460 |
| C15 | C16 | 1.513323 |
| C16 | C19 | 1.388851 |
| C16 | C18 | 1.387814 |
| C18 | H39 | 1.083855 |
| C18 | C20 | 1.388677 |
| C19 | H40 | 1.081559 |
| C19 | C21 | 1.387233 |
| C20 | C22 | 1.388373 |
| C21 | C22 | 1.385676 |
| C21 | H41 | 1.082176 |
| C22 | H42 | 1.082697 |
| C23 | C24 | 1.390104 |
| C23 | C25 | 1.387757 |
| C24 | H43 | 1.082933 |
| C24 | C26 | 1.387499 |
| C25 | C27 | 1.387388 |
| C25 | H44 | 1.083205 |
| C26 | H45 | 1.082649 |
| C26 | C28 | 1.388522 |
| C27 | C28 | 1.388270 |
| C27 | H46 | 1.082527 |
| C28 | H47 | 1.082154 |
Solvation input
| CPCM Dielectric | -0.03121069Eh |
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 | -2050.68292839 | Eh |
| Nuclear Repulsion | 2722.23445215 | Eh |
| Electronic Energy | -4772.91738055 | Eh |
| One Electron Energy | -8219.28801721 | Eh |
| Two Electron Energy | 3446.37063666 | Eh |
| Potential Energy | -4095.14627340 | Eh |
| Kinetic Energy | 2044.46334501 | Eh |
| Virial Ratio | 2.00304216 | |
| Dispersion correction | -0.024288453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.75416 | -17.28896 | -0.53481 |
| y | -4.26006 | 4.96421 | 0.70415 |
| z | 23.27292 | -23.17054 | 0.10238 |
| μ [Debye] | 2.26252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68292839 | Eh |
| Final Single Point Energy | -2050.70721684 | |
| CPCM Dielectric | -0.03121069 | Eh |
| Nuclear Repulsion | 2722.23445215 | Eh |
| Dispersion correction | -0.024288453 | Eh |
Report data
This HTML file
