GENERAL INFO
| Title: | Cypermethrin_theta_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421474 |
| 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 | 1.719361 |
| Cl2 | C14 | 1.722028 |
| O3 | C13 | 1.343241 |
| O3 | C15 | 1.409753 |
| O4 | C13 | 1.203218 |
| O5 | C23 | 1.370949 |
| O5 | C20 | 1.361990 |
| N6 | C17 | 1.148970 |
| C7 | C11 | 1.509011 |
| C7 | C8 | 1.492758 |
| C7 | C10 | 1.508997 |
| C7 | C9 | 1.524588 |
| C8 | C12 | 1.478862 |
| C8 | H29 | 1.087144 |
| C8 | C9 | 1.508329 |
| C9 | C13 | 1.472543 |
| C9 | H30 | 1.083981 |
| C10 | H33 | 1.091523 |
| C10 | H32 | 1.087950 |
| C10 | H31 | 1.091685 |
| C11 | H36 | 1.091411 |
| C11 | H35 | 1.091738 |
| C11 | H34 | 1.090597 |
| C12 | C14 | 1.324878 |
| C12 | H37 | 1.084453 |
| C15 | C16 | 1.514927 |
| C15 | H38 | 1.094578 |
| C15 | C17 | 1.468537 |
| C16 | C19 | 1.389169 |
| C16 | C18 | 1.387728 |
| C18 | H39 | 1.081783 |
| C18 | C20 | 1.390098 |
| C19 | C21 | 1.385926 |
| C19 | H40 | 1.083214 |
| C20 | C22 | 1.388175 |
| C21 | C22 | 1.385609 |
| C21 | H41 | 1.081950 |
| C22 | H42 | 1.082599 |
| C23 | C25 | 1.387173 |
| C23 | C24 | 1.389697 |
| C24 | C26 | 1.387696 |
| C24 | H43 | 1.083091 |
| C25 | C27 | 1.388038 |
| C25 | H44 | 1.082790 |
| C26 | H45 | 1.081790 |
| C26 | C28 | 1.388517 |
| C27 | H46 | 1.082354 |
| C27 | C28 | 1.387715 |
| C28 | H47 | 1.082100 |
Solvation input
| CPCM Dielectric | -0.03019284Eh |
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 | -2050.68070491 | Eh |
| Nuclear Repulsion | 2937.39798078 | Eh |
| Electronic Energy | -4988.07868569 | Eh |
| One Electron Energy | -8649.58902159 | Eh |
| Two Electron Energy | 3661.51033591 | Eh |
| Potential Energy | -4095.14949472 | Eh |
| Kinetic Energy | 2044.46878980 | Eh |
| Virial Ratio | 2.00303840 | |
| Dispersion correction | -0.029300571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.75177 | 7.26140 | 1.50963 |
| y | -5.63589 | 6.11604 | 0.48016 |
| z | -17.72624 | 17.56656 | -0.15968 |
| μ [Debye] | 4.04699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68070491 | Eh |
| Final Single Point Energy | -2050.71000548 | |
| CPCM Dielectric | -0.03019284 | Eh |
| Nuclear Repulsion | 2937.39798078 | Eh |
| Dispersion correction | -0.029300571 | Eh |
Report data
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