GENERAL INFO
| Title: | Cypermethrin_theta_CONF73_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421308 |
| 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 | 1.721785 |
| Cl2 | C14 | 1.722548 |
| O3 | C15 | 1.421491 |
| O3 | C13 | 1.345178 |
| O4 | C13 | 1.204847 |
| O5 | C20 | 1.367581 |
| O5 | C23 | 1.376650 |
| N6 | C17 | 1.150137 |
| C7 | C8 | 1.504843 |
| C7 | C9 | 1.517974 |
| C7 | C10 | 1.509213 |
| C7 | C11 | 1.508452 |
| C8 | C12 | 1.467634 |
| C8 | H29 | 1.083986 |
| C8 | C9 | 1.509909 |
| C9 | H30 | 1.084389 |
| C9 | C13 | 1.471926 |
| C10 | H31 | 1.091977 |
| C10 | H33 | 1.088001 |
| C10 | H32 | 1.091217 |
| C11 | H34 | 1.091399 |
| C11 | H35 | 1.091133 |
| C11 | H36 | 1.089102 |
| C12 | C14 | 1.326896 |
| C12 | H37 | 1.083668 |
| C15 | H38 | 1.095199 |
| C15 | C17 | 1.463168 |
| C15 | C16 | 1.511903 |
| C16 | C18 | 1.389300 |
| C16 | C19 | 1.386450 |
| C18 | C20 | 1.385661 |
| C18 | H39 | 1.083729 |
| C19 | H40 | 1.082248 |
| C19 | C21 | 1.387963 |
| C20 | C22 | 1.390858 |
| C21 | C22 | 1.385523 |
| C21 | H41 | 1.081716 |
| C22 | H42 | 1.082329 |
| C23 | C25 | 1.388915 |
| C23 | C24 | 1.386018 |
| C24 | H43 | 1.082572 |
| C24 | C26 | 1.388871 |
| C25 | C27 | 1.387133 |
| C25 | H44 | 1.083271 |
| C26 | C28 | 1.387787 |
| C26 | H45 | 1.082275 |
| C27 | C28 | 1.389740 |
| C27 | H46 | 1.082087 |
| C28 | H47 | 1.081866 |
Solvation input
| CPCM Dielectric | -0.03715400Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67236242 | Eh |
| Nuclear Repulsion | 2709.15845110 | Eh |
| Electronic Energy | -4759.83081352 | Eh |
| One Electron Energy | -8193.77219709 | Eh |
| Two Electron Energy | 3433.94138357 | Eh |
| Potential Energy | -4095.12390603 | Eh |
| Kinetic Energy | 2044.45154360 | Eh |
| Virial Ratio | 2.00304278 | |
| Dispersion correction | -0.024581933 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.49631 | 2.33386 | 0.83754 |
| y | 42.55774 | -41.18179 | 1.37594 |
| z | 4.30062 | -3.39190 | 0.90871 |
| μ [Debye] | 4.70093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67236242 | Eh |
| Final Single Point Energy | -2050.69694436 | |
| CPCM Dielectric | -0.037154 | Eh |
| Nuclear Repulsion | 2709.1584511 | Eh |
| Dispersion correction | -0.024581933 | Eh |
Report data
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