GENERAL INFO
| Title: | Cypermethrin_theta_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421340 |
| 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 | 1.719467 |
| Cl2 | C14 | 1.721166 |
| O3 | C15 | 1.422779 |
| O3 | C13 | 1.340662 |
| O4 | C13 | 1.207001 |
| O5 | C20 | 1.373210 |
| O5 | C23 | 1.371270 |
| N6 | C17 | 1.150044 |
| C7 | C11 | 1.510817 |
| C7 | C8 | 1.498954 |
| C7 | C9 | 1.512727 |
| C7 | C10 | 1.509915 |
| C8 | H29 | 1.083250 |
| C8 | C12 | 1.466259 |
| C8 | C9 | 1.526743 |
| C9 | C13 | 1.470624 |
| C9 | H30 | 1.083947 |
| C10 | H33 | 1.091120 |
| C10 | H32 | 1.086738 |
| C10 | H31 | 1.090968 |
| C11 | H34 | 1.089148 |
| C11 | H36 | 1.091063 |
| C11 | H35 | 1.091063 |
| C12 | H37 | 1.083306 |
| C12 | C14 | 1.328025 |
| C15 | C16 | 1.510391 |
| C15 | C17 | 1.462749 |
| C15 | H38 | 1.094295 |
| C16 | C18 | 1.391626 |
| C16 | C19 | 1.385618 |
| C18 | C20 | 1.381966 |
| C18 | H39 | 1.084071 |
| C19 | C21 | 1.389255 |
| C19 | H40 | 1.082251 |
| C20 | C22 | 1.389188 |
| C21 | C22 | 1.384796 |
| C21 | H41 | 1.081405 |
| C22 | H42 | 1.082735 |
| C23 | C24 | 1.389182 |
| C23 | C25 | 1.389141 |
| C24 | H43 | 1.082279 |
| C24 | C26 | 1.388313 |
| C25 | H44 | 1.082857 |
| C25 | C27 | 1.386339 |
| C26 | H45 | 1.081893 |
| C26 | C28 | 1.387618 |
| C27 | H46 | 1.082282 |
| C27 | C28 | 1.389064 |
| C28 | H47 | 1.081721 |
Solvation input
| CPCM Dielectric | -0.03831847Eh |
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 | -2050.66925123 | Eh |
| Nuclear Repulsion | 2961.98112733 | Eh |
| Electronic Energy | -5012.65037856 | Eh |
| One Electron Energy | -8699.48419206 | Eh |
| Two Electron Energy | 3686.83381350 | Eh |
| Potential Energy | -4095.13923783 | Eh |
| Kinetic Energy | 2044.46998661 | Eh |
| Virial Ratio | 2.00303221 | |
| Dispersion correction | -0.029846706 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.37550 | 8.12950 | 0.75401 |
| y | -11.07433 | 10.34935 | -0.72497 |
| z | 7.81507 | -6.11021 | 1.70486 |
| μ [Debye] | 5.08401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66925123 | Eh |
| Final Single Point Energy | -2050.69909793 | |
| CPCM Dielectric | -0.03831847 | Eh |
| Nuclear Repulsion | 2961.98112733 | Eh |
| Dispersion correction | -0.029846706 | Eh |
Report data
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