GENERAL INFO
| Title: | Cypermethrin_beta_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421721 |
| 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 | 1.719251 |
| Cl2 | C14 | 1.722297 |
| O3 | C15 | 1.414507 |
| O3 | C13 | 1.334694 |
| O4 | C13 | 1.207682 |
| O5 | C23 | 1.377020 |
| O5 | C20 | 1.367993 |
| N6 | C17 | 1.150425 |
| C7 | C10 | 1.509505 |
| C7 | C11 | 1.509791 |
| C7 | C8 | 1.493676 |
| C7 | C9 | 1.520675 |
| C8 | C9 | 1.524750 |
| C8 | C12 | 1.468976 |
| C8 | H29 | 1.083899 |
| C9 | H30 | 1.083646 |
| C9 | C13 | 1.472594 |
| C10 | H33 | 1.091455 |
| C10 | H31 | 1.087352 |
| C10 | H32 | 1.091183 |
| C11 | H36 | 1.089415 |
| C11 | H35 | 1.090920 |
| C11 | H34 | 1.091283 |
| C12 | H37 | 1.083162 |
| C12 | C14 | 1.327062 |
| C15 | C17 | 1.467828 |
| C15 | C16 | 1.510372 |
| C15 | H38 | 1.094421 |
| C16 | C19 | 1.386436 |
| C16 | C18 | 1.389182 |
| C18 | C20 | 1.386173 |
| C18 | H39 | 1.082786 |
| C19 | C21 | 1.388403 |
| C19 | H40 | 1.082283 |
| C20 | C22 | 1.389063 |
| C21 | H41 | 1.081537 |
| C21 | C22 | 1.385620 |
| C22 | H42 | 1.082433 |
| C23 | C24 | 1.390207 |
| C23 | C25 | 1.386870 |
| C24 | H43 | 1.082787 |
| C24 | C26 | 1.387825 |
| C25 | C27 | 1.387976 |
| C25 | H44 | 1.082655 |
| C26 | H45 | 1.082564 |
| C26 | C28 | 1.388427 |
| C27 | C28 | 1.387567 |
| C27 | H46 | 1.082081 |
| C28 | H47 | 1.081710 |
Solvation input
| CPCM Dielectric | -0.04148597Eh |
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 | -2050.67003464 | Eh |
| Nuclear Repulsion | 2961.26040014 | Eh |
| Electronic Energy | -5011.93043477 | Eh |
| One Electron Energy | -8697.27247806 | Eh |
| Two Electron Energy | 3685.34204329 | Eh |
| Potential Energy | -4095.13124855 | Eh |
| Kinetic Energy | 2044.46121391 | Eh |
| Virial Ratio | 2.00303690 | |
| Dispersion correction | -0.030592436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.78778 | -8.54466 | -0.75688 |
| y | -4.42393 | 4.59584 | 0.17191 |
| z | 27.94669 | -24.45048 | 3.49621 |
| μ [Debye] | 9.10300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67003464 | Eh |
| Final Single Point Energy | -2050.70062707 | |
| CPCM Dielectric | -0.04148597 | Eh |
| Nuclear Repulsion | 2961.26040014 | Eh |
| Dispersion correction | -0.030592436 | Eh |
Report data
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