GENERAL INFO
| Title: | Cypermethrin_beta_CONF332_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457435 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721098 |
| Cl2 | C14 | 1.722768 |
| O3 | C13 | 1.345770 |
| O3 | C15 | 1.421082 |
| O4 | C13 | 1.206418 |
| O5 | C23 | 1.377881 |
| O5 | C20 | 1.365533 |
| N6 | C17 | 1.150574 |
| C7 | C9 | 1.515767 |
| C7 | C11 | 1.509834 |
| C7 | C8 | 1.498994 |
| C7 | C10 | 1.508608 |
| C8 | C12 | 1.467019 |
| C8 | H29 | 1.084112 |
| C8 | C9 | 1.521947 |
| C9 | H30 | 1.083586 |
| C9 | C13 | 1.469870 |
| C10 | H31 | 1.091003 |
| C10 | H33 | 1.086763 |
| C10 | H32 | 1.091048 |
| C11 | H35 | 1.090767 |
| C11 | H36 | 1.088749 |
| C11 | H34 | 1.091076 |
| C12 | C14 | 1.326822 |
| C12 | H37 | 1.083400 |
| C15 | C16 | 1.506669 |
| C15 | H38 | 1.093885 |
| C15 | C17 | 1.468011 |
| C16 | C19 | 1.387463 |
| C16 | C18 | 1.389005 |
| C18 | H39 | 1.083907 |
| C18 | C20 | 1.387017 |
| C19 | C21 | 1.387315 |
| C19 | H40 | 1.082178 |
| C20 | C22 | 1.391682 |
| C21 | H41 | 1.081599 |
| C21 | C22 | 1.385444 |
| C22 | H42 | 1.082037 |
| C23 | C24 | 1.388080 |
| C23 | C25 | 1.385164 |
| C24 | C26 | 1.386782 |
| C24 | H43 | 1.082990 |
| C25 | C27 | 1.388894 |
| C25 | H44 | 1.082509 |
| C26 | H45 | 1.081956 |
| C26 | C28 | 1.389421 |
| C27 | C28 | 1.387563 |
| C27 | H46 | 1.081972 |
| C28 | H47 | 1.081725 |
Solvation input
| CPCM Dielectric | -0.03824527Eh |
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 | -2050.67381488 | Eh |
| Nuclear Repulsion | 2619.88688467 | Eh |
| Electronic Energy | -4670.56069956 | Eh |
| One Electron Energy | -8015.32197096 | Eh |
| Two Electron Energy | 3344.76127141 | Eh |
| Potential Energy | -4095.12806089 | Eh |
| Kinetic Energy | 2044.45424601 | Eh |
| Virial Ratio | 2.00304217 | |
| Dispersion correction | -0.022044962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.26974 | -15.28337 | -1.01362 |
| y | 26.81354 | -24.73556 | 2.07798 |
| z | -19.05260 | 19.95164 | 0.89904 |
| μ [Debye] | 6.30535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67381488 | Eh |
| Final Single Point Energy | -2050.69585985 | |
| CPCM Dielectric | -0.03824527 | Eh |
| Nuclear Repulsion | 2619.88688467 | Eh |
| Dispersion correction | -0.022044962 | Eh |
Report data
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