GENERAL INFO
| Title: | Cypermethrin_beta_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421693 |
| 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 | 1.721393 |
| Cl2 | C14 | 1.721677 |
| O3 | C13 | 1.346783 |
| O3 | C15 | 1.417234 |
| O4 | C13 | 1.204663 |
| O5 | C20 | 1.371657 |
| O5 | C23 | 1.374723 |
| N6 | C17 | 1.150048 |
| C7 | C9 | 1.518002 |
| C7 | C10 | 1.507874 |
| C7 | C8 | 1.502480 |
| C7 | C11 | 1.508376 |
| C8 | H29 | 1.084542 |
| C8 | C9 | 1.512103 |
| C8 | C12 | 1.469749 |
| C9 | H30 | 1.084221 |
| C9 | C13 | 1.471756 |
| C10 | H32 | 1.087716 |
| C10 | H31 | 1.091033 |
| C10 | H33 | 1.091258 |
| C11 | H34 | 1.090998 |
| C11 | H35 | 1.089174 |
| C11 | H36 | 1.091273 |
| C12 | H37 | 1.083641 |
| C12 | C14 | 1.326005 |
| C15 | C16 | 1.514229 |
| C15 | C17 | 1.463499 |
| C15 | H38 | 1.095538 |
| C16 | C19 | 1.389316 |
| C16 | C18 | 1.384212 |
| C18 | H39 | 1.082829 |
| C18 | C20 | 1.387603 |
| C19 | H40 | 1.082721 |
| C19 | C21 | 1.385910 |
| C20 | C22 | 1.384564 |
| C21 | C22 | 1.388229 |
| C21 | H41 | 1.081335 |
| C22 | H42 | 1.082199 |
| C23 | C25 | 1.387353 |
| C23 | C24 | 1.390697 |
| C24 | H43 | 1.082445 |
| C24 | C26 | 1.386807 |
| C25 | H44 | 1.082593 |
| C25 | C27 | 1.388036 |
| C26 | C28 | 1.388369 |
| C26 | H45 | 1.081968 |
| C27 | C28 | 1.387939 |
| C27 | H46 | 1.082071 |
| C28 | H47 | 1.081635 |
Solvation input
| CPCM Dielectric | -0.03695935Eh |
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 | -2050.67225372 | Eh |
| Nuclear Repulsion | 2901.02745015 | Eh |
| Electronic Energy | -4951.69970386 | Eh |
| One Electron Energy | -8577.27094807 | Eh |
| Two Electron Energy | 3625.57124421 | Eh |
| Potential Energy | -4095.13737360 | Eh |
| Kinetic Energy | 2044.46511988 | Eh |
| Virial Ratio | 2.00303607 | |
| Dispersion correction | -0.028828783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.12970 | -13.84287 | -0.71317 |
| y | -10.96356 | 10.07300 | -0.89056 |
| z | -0.54821 | 1.11233 | 0.56412 |
| μ [Debye] | 3.23513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67225372 | Eh |
| Final Single Point Energy | -2050.7010825 | |
| CPCM Dielectric | -0.03695935 | Eh |
| Nuclear Repulsion | 2901.02745015 | Eh |
| Dispersion correction | -0.028828783 | Eh |
Report data
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