GENERAL INFO
| Title: | Cypermethrin_theta_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457832 |
| 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 | 1.720165 |
| Cl2 | C14 | 1.720671 |
| O3 | C13 | 1.339609 |
| O3 | C15 | 1.416440 |
| O4 | C13 | 1.206991 |
| O5 | C20 | 1.369765 |
| O5 | C23 | 1.374149 |
| N6 | C17 | 1.149987 |
| C7 | C8 | 1.497049 |
| C7 | C11 | 1.509992 |
| C7 | C9 | 1.518603 |
| C7 | C10 | 1.510192 |
| C8 | C12 | 1.468012 |
| C8 | H29 | 1.083234 |
| C8 | C9 | 1.524031 |
| C9 | C13 | 1.471709 |
| C9 | H30 | 1.084003 |
| C10 | H32 | 1.091174 |
| C10 | H33 | 1.087116 |
| C10 | H31 | 1.091100 |
| C11 | H34 | 1.091210 |
| C11 | H36 | 1.089189 |
| C11 | H35 | 1.090884 |
| C12 | C14 | 1.327185 |
| C12 | H37 | 1.083185 |
| C15 | C16 | 1.513529 |
| C15 | C17 | 1.463177 |
| C15 | H38 | 1.095411 |
| C16 | C19 | 1.388772 |
| C16 | C18 | 1.386118 |
| C18 | H39 | 1.083755 |
| C18 | C20 | 1.387881 |
| C19 | C21 | 1.386149 |
| C19 | H40 | 1.082610 |
| C20 | C22 | 1.386086 |
| C21 | H41 | 1.081572 |
| C21 | C22 | 1.387341 |
| C22 | H42 | 1.082294 |
| C23 | C24 | 1.390256 |
| C23 | C25 | 1.388380 |
| C24 | C26 | 1.388664 |
| C24 | H43 | 1.082196 |
| C25 | H44 | 1.082754 |
| C25 | C27 | 1.385883 |
| C26 | H45 | 1.082268 |
| C26 | C28 | 1.387026 |
| C27 | H46 | 1.082053 |
| C27 | C28 | 1.388227 |
| C28 | H47 | 1.081068 |
Solvation input
| CPCM Dielectric | -0.03764581Eh |
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 | -2050.66954000 | Eh |
| Nuclear Repulsion | 2987.92574464 | Eh |
| Electronic Energy | -5038.59528464 | Eh |
| One Electron Energy | -8751.27658614 | Eh |
| Two Electron Energy | 3712.68130150 | Eh |
| Potential Energy | -4095.13546360 | Eh |
| Kinetic Energy | 2044.46592360 | Eh |
| Virial Ratio | 2.00303435 | |
| Dispersion correction | -0.031133225 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.35639 | 9.98899 | 0.63259 |
| y | -13.23751 | 12.13605 | -1.10145 |
| z | 14.13558 | -12.55949 | 1.57609 |
| μ [Debye] | 5.14514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66954 | Eh |
| Final Single Point Energy | -2050.70067322 | |
| CPCM Dielectric | -0.03764581 | Eh |
| Nuclear Repulsion | 2987.92574464 | Eh |
| Dispersion correction | -0.031133225 | Eh |
Report data
This HTML file
