GENERAL INFO
| Title: | Cypermethrin_theta_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457825 |
| 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 | 1.721046 |
| Cl2 | C14 | 1.723030 |
| O3 | C13 | 1.338361 |
| O3 | C15 | 1.415842 |
| O4 | C13 | 1.207374 |
| O5 | C20 | 1.365715 |
| O5 | C23 | 1.374514 |
| N6 | C17 | 1.150206 |
| C7 | C10 | 1.510558 |
| C7 | C8 | 1.496640 |
| C7 | C11 | 1.510623 |
| C7 | C9 | 1.517313 |
| C8 | H29 | 1.083325 |
| C8 | C12 | 1.468092 |
| C8 | C9 | 1.526345 |
| C9 | C13 | 1.470643 |
| C9 | H30 | 1.083767 |
| C10 | H31 | 1.091348 |
| C10 | H32 | 1.086699 |
| C10 | H33 | 1.091220 |
| C11 | H36 | 1.090899 |
| C11 | H34 | 1.089182 |
| C11 | H35 | 1.091053 |
| C12 | C14 | 1.326702 |
| C12 | H37 | 1.083072 |
| C15 | C16 | 1.510979 |
| C15 | C17 | 1.464367 |
| C15 | H38 | 1.094501 |
| C16 | C18 | 1.390311 |
| C16 | C19 | 1.386326 |
| C18 | C20 | 1.387498 |
| C18 | H39 | 1.083033 |
| C19 | C21 | 1.387637 |
| C19 | H40 | 1.082203 |
| C20 | C22 | 1.390299 |
| C21 | H41 | 1.081498 |
| C21 | C22 | 1.383940 |
| C22 | H42 | 1.082119 |
| C23 | C24 | 1.386668 |
| C23 | C25 | 1.388854 |
| C24 | H43 | 1.081809 |
| C24 | C26 | 1.387868 |
| C25 | H44 | 1.082494 |
| C25 | C27 | 1.387476 |
| C26 | H45 | 1.081582 |
| C26 | C28 | 1.387078 |
| C27 | C28 | 1.388574 |
| C27 | H46 | 1.081597 |
| C28 | H47 | 1.081639 |
Solvation input
| CPCM Dielectric | -0.03728951Eh |
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 | -2050.67007627 | Eh |
| Nuclear Repulsion | 2899.93886123 | Eh |
| Electronic Energy | -4950.60893750 | Eh |
| One Electron Energy | -8575.31593946 | Eh |
| Two Electron Energy | 3624.70700196 | Eh |
| Potential Energy | -4095.14191798 | Eh |
| Kinetic Energy | 2044.47184171 | Eh |
| Virial Ratio | 2.00303170 | |
| Dispersion correction | -0.026997268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.45011 | 12.86943 | 0.41932 |
| y | -11.76992 | 10.66203 | -1.10789 |
| z | -9.28111 | 9.60070 | 0.31959 |
| μ [Debye] | 3.11863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67007627 | Eh |
| Final Single Point Energy | -2050.69707354 | |
| CPCM Dielectric | -0.03728951 | Eh |
| Nuclear Repulsion | 2899.93886123 | Eh |
| Dispersion correction | -0.026997268 | Eh |
Report data
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