GENERAL INFO
| Title: | Cypermethrin_theta_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421304 |
| 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 | 1.719070 |
| Cl2 | C14 | 1.718879 |
| O3 | C13 | 1.343372 |
| O3 | C15 | 1.417895 |
| O4 | C13 | 1.206604 |
| O5 | C23 | 1.376639 |
| O5 | C20 | 1.365800 |
| N6 | C17 | 1.150730 |
| C7 | C11 | 1.510085 |
| C7 | C8 | 1.487855 |
| C7 | C9 | 1.517036 |
| C7 | C10 | 1.507667 |
| C8 | C12 | 1.479056 |
| C8 | H29 | 1.087279 |
| C8 | C9 | 1.521455 |
| C9 | C13 | 1.468622 |
| C9 | H30 | 1.083667 |
| C10 | H31 | 1.090838 |
| C10 | H33 | 1.086958 |
| C10 | H32 | 1.091295 |
| C11 | H34 | 1.090407 |
| C11 | H35 | 1.091415 |
| C11 | H36 | 1.090735 |
| C12 | C14 | 1.325612 |
| C12 | H37 | 1.083976 |
| C15 | C17 | 1.469333 |
| C15 | H38 | 1.094312 |
| C15 | C16 | 1.509382 |
| C16 | C19 | 1.385038 |
| C16 | C18 | 1.390877 |
| C18 | H39 | 1.083082 |
| C18 | C20 | 1.385352 |
| C19 | H40 | 1.082107 |
| C19 | C21 | 1.389834 |
| C20 | C22 | 1.391516 |
| C21 | H41 | 1.081529 |
| C21 | C22 | 1.383829 |
| C22 | H42 | 1.082428 |
| C23 | C24 | 1.389731 |
| C23 | C25 | 1.386156 |
| C24 | C26 | 1.386863 |
| C24 | H43 | 1.082788 |
| C25 | H44 | 1.082517 |
| C25 | C27 | 1.388691 |
| C26 | H45 | 1.082103 |
| C26 | C28 | 1.388851 |
| C27 | H46 | 1.082104 |
| C27 | C28 | 1.387219 |
| C28 | H47 | 1.081213 |
Solvation input
| CPCM Dielectric | -0.03939464Eh |
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 | -2050.66934409 | Eh |
| Nuclear Repulsion | 2935.62777813 | Eh |
| Electronic Energy | -4986.29712223 | Eh |
| One Electron Energy | -8647.37258403 | Eh |
| Two Electron Energy | 3661.07546180 | Eh |
| Potential Energy | -4095.13388199 | Eh |
| Kinetic Energy | 2044.46453790 | Eh |
| Virial Ratio | 2.00303493 | |
| Dispersion correction | -0.028429550 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.18800 | 7.84716 | 0.65916 |
| y | -11.71335 | 11.11047 | -0.60288 |
| z | 17.56948 | -14.52818 | 3.04130 |
| μ [Debye] | 8.05693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66934409 | Eh |
| Final Single Point Energy | -2050.69777364 | |
| CPCM Dielectric | -0.03939464 | Eh |
| Nuclear Repulsion | 2935.62777813 | Eh |
| Dispersion correction | -0.028429550 | Eh |
Report data
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