GENERAL INFO
| Title: | Cypermethrin_beta_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421854 |
| 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 | 1.721258 |
| Cl2 | C14 | 1.722028 |
| O3 | C13 | 1.346153 |
| O3 | C15 | 1.415262 |
| O4 | C13 | 1.202769 |
| O5 | C20 | 1.365739 |
| O5 | C23 | 1.369490 |
| N6 | C17 | 1.148505 |
| C7 | C9 | 1.517707 |
| C7 | C10 | 1.508096 |
| C7 | C8 | 1.502317 |
| C7 | C11 | 1.509001 |
| C8 | H29 | 1.084546 |
| C8 | C9 | 1.512592 |
| C8 | C12 | 1.469758 |
| C9 | H30 | 1.084406 |
| C9 | C13 | 1.472720 |
| C10 | H32 | 1.087944 |
| C10 | H31 | 1.091584 |
| C10 | H33 | 1.091714 |
| C11 | H34 | 1.091393 |
| C11 | H35 | 1.089453 |
| C11 | H36 | 1.091604 |
| C12 | H37 | 1.083643 |
| C12 | C14 | 1.326188 |
| C15 | C16 | 1.515096 |
| C15 | C17 | 1.464946 |
| C15 | H38 | 1.095947 |
| C16 | C19 | 1.389719 |
| C16 | C18 | 1.385095 |
| C18 | H39 | 1.083164 |
| C18 | C20 | 1.389108 |
| C19 | H40 | 1.083132 |
| C19 | C21 | 1.385623 |
| C20 | C22 | 1.385672 |
| C21 | C22 | 1.387546 |
| C21 | H41 | 1.082004 |
| C22 | H42 | 1.082608 |
| C23 | C25 | 1.387542 |
| C23 | C24 | 1.390390 |
| C24 | H43 | 1.082926 |
| C24 | C26 | 1.386940 |
| C25 | H44 | 1.082967 |
| C25 | C27 | 1.387765 |
| C26 | C28 | 1.388379 |
| C26 | H45 | 1.082280 |
| C27 | C28 | 1.387944 |
| C27 | H46 | 1.082455 |
| C28 | H47 | 1.081764 |
Solvation input
| CPCM Dielectric | -0.03131826Eh |
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 | -2050.68593403 | Eh |
| Nuclear Repulsion | 2888.44804476 | Eh |
| Electronic Energy | -4939.13397880 | Eh |
| One Electron Energy | -8552.07708950 | Eh |
| Two Electron Energy | 3612.94311071 | Eh |
| Potential Energy | -4095.15778539 | Eh |
| Kinetic Energy | 2044.47185136 | Eh |
| Virial Ratio | 2.00303946 | |
| Dispersion correction | -0.028153204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.86709 | -13.61736 | -0.75027 |
| y | -10.78554 | 10.05687 | -0.72867 |
| z | -1.15047 | 1.69073 | 0.54025 |
| μ [Debye] | 2.99214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68593403 | Eh |
| Final Single Point Energy | -2050.71408724 | |
| CPCM Dielectric | -0.03131826 | Eh |
| Nuclear Repulsion | 2888.44804476 | Eh |
| Dispersion correction | -0.028153204 | Eh |
Report data
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