GENERAL INFO
| Title: | Cypermethrin_zeta_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458262 |
| 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 | 1.721165 |
| Cl2 | C14 | 1.723725 |
| O3 | C13 | 1.339061 |
| O3 | C15 | 1.414920 |
| O4 | C13 | 1.206260 |
| O5 | C20 | 1.364767 |
| O5 | C23 | 1.375118 |
| N6 | C17 | 1.150272 |
| C7 | C10 | 1.510125 |
| C7 | C11 | 1.510161 |
| C7 | C8 | 1.498421 |
| C7 | C9 | 1.518338 |
| C8 | C12 | 1.467541 |
| C8 | H29 | 1.083121 |
| C8 | C9 | 1.523572 |
| C9 | C13 | 1.471634 |
| C9 | H30 | 1.083682 |
| C10 | H31 | 1.091296 |
| C10 | H33 | 1.086904 |
| C10 | H32 | 1.091245 |
| C11 | H35 | 1.089110 |
| C11 | H36 | 1.090962 |
| C11 | H34 | 1.090776 |
| C12 | H37 | 1.083392 |
| C12 | C14 | 1.327188 |
| C15 | C17 | 1.465375 |
| C15 | H38 | 1.094225 |
| C15 | C16 | 1.510926 |
| C16 | C18 | 1.390676 |
| C16 | C19 | 1.386514 |
| C18 | C20 | 1.388053 |
| C18 | H39 | 1.082910 |
| C19 | H40 | 1.082348 |
| C19 | C21 | 1.388117 |
| C20 | C22 | 1.391134 |
| C21 | H41 | 1.081580 |
| C21 | C22 | 1.383525 |
| C22 | H42 | 1.082506 |
| C23 | C24 | 1.386399 |
| C23 | C25 | 1.389309 |
| C24 | C26 | 1.388383 |
| C24 | H43 | 1.082496 |
| C25 | C27 | 1.387393 |
| C25 | H44 | 1.082842 |
| C26 | H45 | 1.082095 |
| C26 | C28 | 1.387720 |
| C27 | H46 | 1.082001 |
| C27 | C28 | 1.389037 |
| C28 | H47 | 1.081639 |
Solvation input
| CPCM Dielectric | -0.03662555Eh |
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 | -2050.67011702 | Eh |
| Nuclear Repulsion | 2890.42629977 | Eh |
| Electronic Energy | -4941.09641679 | Eh |
| One Electron Energy | -8556.10036999 | Eh |
| Two Electron Energy | 3615.00395320 | Eh |
| Potential Energy | -4095.12644822 | Eh |
| Kinetic Energy | 2044.45633119 | Eh |
| Virial Ratio | 2.00303933 | |
| Dispersion correction | -0.026749576 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.91291 | -12.43664 | -0.52373 |
| y | 10.36373 | -9.53769 | 0.82605 |
| z | -11.38764 | 11.69271 | 0.30507 |
| μ [Debye] | 2.60421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67011702 | Eh |
| Final Single Point Energy | -2050.6968666 | |
| CPCM Dielectric | -0.03662555 | Eh |
| Nuclear Repulsion | 2890.42629977 | Eh |
| Dispersion correction | -0.026749576 | Eh |
Report data
This HTML file
