GENERAL INFO
| Title: | Cypermethrin_theta_CONF145_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421361 |
| 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 | 1.721360 |
| Cl2 | C14 | 1.722079 |
| O3 | C15 | 1.420888 |
| O3 | C13 | 1.344650 |
| O4 | C13 | 1.205431 |
| O5 | C23 | 1.374788 |
| O5 | C20 | 1.366889 |
| N6 | C17 | 1.150078 |
| C7 | C10 | 1.508878 |
| C7 | C11 | 1.509020 |
| C7 | C9 | 1.518237 |
| C7 | C8 | 1.499978 |
| C8 | C12 | 1.466942 |
| C8 | H29 | 1.083908 |
| C8 | C9 | 1.517729 |
| C9 | C13 | 1.470407 |
| C9 | H30 | 1.083777 |
| C10 | H31 | 1.087320 |
| C10 | H33 | 1.090965 |
| C10 | H32 | 1.091332 |
| C11 | H35 | 1.091211 |
| C11 | H34 | 1.089112 |
| C11 | H36 | 1.090965 |
| C12 | C14 | 1.326792 |
| C12 | H37 | 1.083336 |
| C15 | H38 | 1.095150 |
| C15 | C17 | 1.463008 |
| C15 | C16 | 1.511515 |
| C16 | C19 | 1.389706 |
| C16 | C18 | 1.385404 |
| C18 | H39 | 1.083395 |
| C18 | C20 | 1.388227 |
| C19 | C21 | 1.385981 |
| C19 | H40 | 1.082374 |
| C20 | C22 | 1.388622 |
| C21 | C22 | 1.387480 |
| C21 | H41 | 1.081600 |
| C22 | H42 | 1.082157 |
| C23 | C25 | 1.389171 |
| C23 | C24 | 1.386410 |
| C24 | C26 | 1.387998 |
| C24 | H43 | 1.082387 |
| C25 | H44 | 1.082653 |
| C25 | C27 | 1.387231 |
| C26 | H45 | 1.081876 |
| C26 | C28 | 1.387686 |
| C27 | C28 | 1.388866 |
| C27 | H46 | 1.081913 |
| C28 | H47 | 1.081684 |
Solvation input
| CPCM Dielectric | -0.03784076Eh |
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 | -2050.67289878 | Eh |
| Nuclear Repulsion | 2651.17678887 | Eh |
| Electronic Energy | -4701.84968765 | Eh |
| One Electron Energy | -8077.85414121 | Eh |
| Two Electron Energy | 3376.00445355 | Eh |
| Potential Energy | -4095.13542088 | Eh |
| Kinetic Energy | 2044.46252209 | Eh |
| Virial Ratio | 2.00303766 | |
| Dispersion correction | -0.023168441 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.81218 | 6.59392 | 0.78174 |
| y | 39.42964 | -38.37556 | 1.05407 |
| z | -17.05588 | 15.17945 | -1.87643 |
| μ [Debye] | 5.82021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67289878 | Eh |
| Final Single Point Energy | -2050.69606723 | |
| CPCM Dielectric | -0.03784076 | Eh |
| Nuclear Repulsion | 2651.17678887 | Eh |
| Dispersion correction | -0.023168441 | Eh |
Report data
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