GENERAL INFO
| Title: | Cypermethrin_theta_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421316 |
| 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 | 1.721617 |
| Cl2 | C14 | 1.722103 |
| O3 | C15 | 1.420068 |
| O3 | C13 | 1.346122 |
| O4 | C13 | 1.204731 |
| O5 | C20 | 1.365897 |
| O5 | C23 | 1.375840 |
| N6 | C17 | 1.150169 |
| C7 | C9 | 1.518988 |
| C7 | C11 | 1.508309 |
| C7 | C8 | 1.504312 |
| C7 | C10 | 1.508731 |
| C8 | C9 | 1.509717 |
| C8 | C12 | 1.468004 |
| C8 | H29 | 1.083988 |
| C9 | H30 | 1.084395 |
| C9 | C13 | 1.471989 |
| C10 | H32 | 1.091537 |
| C10 | H31 | 1.087842 |
| C10 | H33 | 1.091235 |
| C11 | H34 | 1.091057 |
| C11 | H35 | 1.089120 |
| C11 | H36 | 1.091330 |
| C12 | C14 | 1.326844 |
| C12 | H37 | 1.083607 |
| C15 | H38 | 1.095154 |
| C15 | C17 | 1.463045 |
| C15 | C16 | 1.513117 |
| C16 | C18 | 1.387431 |
| C16 | C19 | 1.386733 |
| C18 | C20 | 1.386319 |
| C18 | H39 | 1.083453 |
| C19 | H40 | 1.082271 |
| C19 | C21 | 1.387420 |
| C20 | C22 | 1.390204 |
| C21 | C22 | 1.386308 |
| C21 | H41 | 1.081632 |
| C22 | H42 | 1.081981 |
| C23 | C24 | 1.388622 |
| C23 | C25 | 1.385840 |
| C24 | C26 | 1.386741 |
| C24 | H43 | 1.082950 |
| C25 | H44 | 1.082606 |
| C25 | C27 | 1.388732 |
| C26 | H45 | 1.081904 |
| C26 | C28 | 1.389438 |
| C27 | H46 | 1.082104 |
| C27 | C28 | 1.387644 |
| C28 | H47 | 1.081692 |
Solvation input
| CPCM Dielectric | -0.03723558Eh |
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 | -2050.67200255 | Eh |
| Nuclear Repulsion | 2722.98677813 | Eh |
| Electronic Energy | -4773.65878068 | Eh |
| One Electron Energy | -8221.37888249 | Eh |
| Two Electron Energy | 3447.72010182 | Eh |
| Potential Energy | -4095.13650046 | Eh |
| Kinetic Energy | 2044.46449791 | Eh |
| Virial Ratio | 2.00303625 | |
| Dispersion correction | -0.024954724 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.91536 | 2.74922 | 0.83387 |
| y | 42.01961 | -40.60335 | 1.41626 |
| z | 2.63138 | -1.79261 | 0.83877 |
| μ [Debye] | 4.69006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67200255 | Eh |
| Final Single Point Energy | -2050.69695727 | |
| CPCM Dielectric | -0.03723558 | Eh |
| Nuclear Repulsion | 2722.98677813 | Eh |
| Dispersion correction | -0.024954724 | Eh |
Report data
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