GENERAL INFO
| Title: | Cypermethrin_zeta_CONF208_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420921 |
| 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 | 1.720731 |
| Cl2 | C14 | 1.722823 |
| O3 | C15 | 1.422095 |
| O3 | C13 | 1.345356 |
| O4 | C13 | 1.205053 |
| O5 | C20 | 1.365011 |
| O5 | C23 | 1.374614 |
| N6 | C17 | 1.150161 |
| C7 | C10 | 1.509182 |
| C7 | C8 | 1.499189 |
| C7 | C9 | 1.516444 |
| C7 | C11 | 1.509798 |
| C8 | H29 | 1.084121 |
| C8 | C12 | 1.467935 |
| C8 | C9 | 1.520940 |
| C9 | H30 | 1.083614 |
| C9 | C13 | 1.470865 |
| C10 | H31 | 1.086627 |
| C10 | H33 | 1.090860 |
| C10 | H32 | 1.090795 |
| C11 | H36 | 1.089017 |
| C11 | H35 | 1.091018 |
| C11 | H34 | 1.091246 |
| C12 | C14 | 1.326755 |
| C12 | H37 | 1.083439 |
| C15 | H38 | 1.094304 |
| C15 | C17 | 1.463544 |
| C15 | C16 | 1.509182 |
| C16 | C18 | 1.388880 |
| C16 | C19 | 1.386595 |
| C18 | H39 | 1.083884 |
| C18 | C20 | 1.386316 |
| C19 | H40 | 1.082154 |
| C19 | C21 | 1.388119 |
| C20 | C22 | 1.391493 |
| C21 | C22 | 1.385938 |
| C21 | H41 | 1.081582 |
| C22 | H42 | 1.081864 |
| C23 | C25 | 1.386115 |
| C23 | C24 | 1.388743 |
| C24 | H43 | 1.082449 |
| C24 | C26 | 1.387580 |
| C25 | H44 | 1.082332 |
| C25 | C27 | 1.388154 |
| C26 | C28 | 1.388485 |
| C26 | H45 | 1.081779 |
| C27 | C28 | 1.387510 |
| C27 | H46 | 1.081678 |
| C28 | H47 | 1.081665 |
Solvation input
| CPCM Dielectric | -0.03661498Eh |
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 | -2050.67263983 | Eh |
| Nuclear Repulsion | 2661.88289426 | Eh |
| Electronic Energy | -4712.55553408 | Eh |
| One Electron Energy | -8099.03098683 | Eh |
| Two Electron Energy | 3386.47545274 | Eh |
| Potential Energy | -4095.13031383 | Eh |
| Kinetic Energy | 2044.45767400 | Eh |
| Virial Ratio | 2.00303991 | |
| Dispersion correction | -0.022639262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.47075 | 1.24226 | -1.22849 |
| y | -39.24538 | 37.98285 | -1.26253 |
| z | 21.39891 | -19.27023 | 2.12867 |
| μ [Debye] | 7.02311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67263983 | Eh |
| Final Single Point Energy | -2050.69527909 | |
| CPCM Dielectric | -0.03661498 | Eh |
| Nuclear Repulsion | 2661.88289426 | Eh |
| Dispersion correction | -0.022639262 | Eh |
Report data
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