GENERAL INFO
| Title: | Cypermethrin_theta_CONF325_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421447 |
| 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 | 1.718870 |
| Cl2 | C14 | 1.720429 |
| O3 | C13 | 1.344502 |
| O3 | C15 | 1.424426 |
| O4 | C13 | 1.204196 |
| O5 | C23 | 1.374250 |
| O5 | C20 | 1.361084 |
| N6 | C17 | 1.148409 |
| C7 | C9 | 1.523931 |
| C7 | C8 | 1.488834 |
| C7 | C11 | 1.509291 |
| C7 | C10 | 1.508775 |
| C8 | C9 | 1.514980 |
| C8 | C12 | 1.479903 |
| C8 | H29 | 1.087492 |
| C9 | H30 | 1.083889 |
| C9 | C13 | 1.470007 |
| C10 | H31 | 1.087189 |
| C10 | H32 | 1.091550 |
| C10 | H33 | 1.091624 |
| C11 | H35 | 1.091885 |
| C11 | H34 | 1.090444 |
| C11 | H36 | 1.091452 |
| C12 | C14 | 1.325210 |
| C12 | H37 | 1.084258 |
| C15 | C16 | 1.508412 |
| C15 | C17 | 1.463883 |
| C15 | H38 | 1.093575 |
| C16 | C18 | 1.391116 |
| C16 | C19 | 1.385582 |
| C18 | C20 | 1.386001 |
| C18 | H39 | 1.083822 |
| C19 | H40 | 1.082371 |
| C19 | C21 | 1.389816 |
| C20 | C22 | 1.391966 |
| C21 | H41 | 1.082047 |
| C21 | C22 | 1.383502 |
| C22 | H42 | 1.082842 |
| C23 | C24 | 1.385218 |
| C23 | C25 | 1.388940 |
| C24 | C26 | 1.388901 |
| C24 | H43 | 1.082840 |
| C25 | C27 | 1.386561 |
| C25 | H44 | 1.083363 |
| C26 | H45 | 1.082354 |
| C26 | C28 | 1.387442 |
| C27 | H46 | 1.082384 |
| C27 | C28 | 1.389362 |
| C28 | H47 | 1.082105 |
Solvation input
| CPCM Dielectric | -0.02996984Eh |
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 | -2050.68448353 | Eh |
| Nuclear Repulsion | 2796.20598929 | Eh |
| Electronic Energy | -4846.89047282 | Eh |
| One Electron Energy | -8367.99209827 | Eh |
| Two Electron Energy | 3521.10162545 | Eh |
| Potential Energy | -4095.16831279 | Eh |
| Kinetic Energy | 2044.48382927 | Eh |
| Virial Ratio | 2.00303287 | |
| Dispersion correction | -0.024734415 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.96042 | 7.62490 | 0.66448 |
| y | 15.94607 | -16.47888 | -0.53281 |
| z | 30.22138 | -27.72847 | 2.49292 |
| μ [Debye] | 6.69611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68448353 | Eh |
| Final Single Point Energy | -2050.70921794 | |
| CPCM Dielectric | -0.02996984 | Eh |
| Nuclear Repulsion | 2796.20598929 | Eh |
| Dispersion correction | -0.024734415 | Eh |
Report data
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