GENERAL INFO
| Title: | Cypermethrin_zeta_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420847 |
| 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 | 1.721746 |
| Cl2 | C14 | 1.721608 |
| O3 | C15 | 1.425090 |
| O3 | C13 | 1.344463 |
| O4 | C13 | 1.205640 |
| O5 | C20 | 1.367230 |
| O5 | C23 | 1.375328 |
| N6 | C17 | 1.150047 |
| C7 | C11 | 1.509590 |
| C7 | C8 | 1.499334 |
| C7 | C10 | 1.508518 |
| C7 | C9 | 1.517521 |
| C8 | H29 | 1.084068 |
| C8 | C12 | 1.467202 |
| C8 | C9 | 1.518990 |
| C9 | H30 | 1.083720 |
| C9 | C13 | 1.471079 |
| C10 | H31 | 1.091072 |
| C10 | H33 | 1.091291 |
| C10 | H32 | 1.087088 |
| C11 | H36 | 1.091219 |
| C11 | H34 | 1.090832 |
| C11 | H35 | 1.088889 |
| C12 | C14 | 1.326792 |
| C12 | H37 | 1.083412 |
| C15 | C17 | 1.463423 |
| C15 | H38 | 1.094130 |
| C15 | C16 | 1.508579 |
| C16 | C19 | 1.386987 |
| C16 | C18 | 1.390570 |
| C18 | C20 | 1.386392 |
| C18 | H39 | 1.084010 |
| C19 | H40 | 1.081968 |
| C19 | C21 | 1.388141 |
| C20 | C22 | 1.389642 |
| C21 | H41 | 1.081548 |
| C21 | C22 | 1.384771 |
| C22 | H42 | 1.082472 |
| C23 | C25 | 1.389551 |
| C23 | C24 | 1.386392 |
| C24 | C26 | 1.388299 |
| C24 | H43 | 1.082490 |
| C25 | C27 | 1.387210 |
| C25 | H44 | 1.082772 |
| C26 | H45 | 1.082016 |
| C26 | C28 | 1.387760 |
| C27 | H46 | 1.082040 |
| C27 | C28 | 1.389114 |
| C28 | H47 | 1.081689 |
Solvation input
| CPCM Dielectric | -0.03561460Eh |
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 | -2050.67317992 | Eh |
| Nuclear Repulsion | 2692.22525222 | Eh |
| Electronic Energy | -4742.89843214 | Eh |
| One Electron Energy | -8160.01365742 | Eh |
| Two Electron Energy | 3417.11522528 | Eh |
| Potential Energy | -4095.13122723 | Eh |
| Kinetic Energy | 2044.45804731 | Eh |
| Virial Ratio | 2.00303999 | |
| Dispersion correction | -0.023248733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.22939 | -6.51086 | -0.28147 |
| y | -30.94800 | 30.72469 | -0.22331 |
| z | 21.83832 | -20.28897 | 1.54934 |
| μ [Debye] | 4.04262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67317992 | Eh |
| Final Single Point Energy | -2050.69642865 | |
| CPCM Dielectric | -0.0356146 | Eh |
| Nuclear Repulsion | 2692.22525222 | Eh |
| Dispersion correction | -0.023248733 | Eh |
Report data
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