GENERAL INFO
| Title: | Cypermethrin_zeta_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420941 |
| 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 | 1.720473 |
| Cl2 | C14 | 1.721719 |
| O3 | C13 | 1.339384 |
| O3 | C15 | 1.419100 |
| O4 | C13 | 1.206390 |
| O5 | C23 | 1.382341 |
| O5 | C20 | 1.364871 |
| N6 | C17 | 1.150103 |
| C7 | C8 | 1.502743 |
| C7 | C11 | 1.508343 |
| C7 | C9 | 1.517061 |
| C7 | C10 | 1.508082 |
| C8 | H29 | 1.083599 |
| C8 | C12 | 1.469831 |
| C8 | C9 | 1.513101 |
| C9 | C13 | 1.473347 |
| C9 | H30 | 1.084589 |
| C10 | H33 | 1.087697 |
| C10 | H31 | 1.091275 |
| C10 | H32 | 1.091063 |
| C11 | H36 | 1.091190 |
| C11 | H34 | 1.091079 |
| C11 | H35 | 1.089179 |
| C12 | C14 | 1.326433 |
| C12 | H37 | 1.083708 |
| C15 | C17 | 1.463074 |
| C15 | H38 | 1.094842 |
| C15 | C16 | 1.513290 |
| C16 | C18 | 1.389785 |
| C16 | C19 | 1.384387 |
| C18 | C20 | 1.387203 |
| C18 | H39 | 1.082093 |
| C19 | H40 | 1.082365 |
| C19 | C21 | 1.389647 |
| C20 | C22 | 1.392354 |
| C21 | H41 | 1.081652 |
| C21 | C22 | 1.383427 |
| C22 | H42 | 1.082485 |
| C23 | C24 | 1.385698 |
| C23 | C25 | 1.385871 |
| C24 | C26 | 1.388495 |
| C24 | H43 | 1.082597 |
| C25 | C27 | 1.387996 |
| C25 | H44 | 1.082825 |
| C26 | C28 | 1.388527 |
| C26 | H45 | 1.082143 |
| C27 | C28 | 1.388763 |
| C27 | H46 | 1.081990 |
| C28 | H47 | 1.081563 |
Solvation input
| CPCM Dielectric | -0.03785900Eh |
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 | -2050.67093845 | Eh |
| Nuclear Repulsion | 2933.11610401 | Eh |
| Electronic Energy | -4983.78704246 | Eh |
| One Electron Energy | -8641.51018223 | Eh |
| Two Electron Energy | 3657.72313977 | Eh |
| Potential Energy | -4095.13773618 | Eh |
| Kinetic Energy | 2044.46679773 | Eh |
| Virial Ratio | 2.00303460 | |
| Dispersion correction | -0.029051405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.43709 | -14.94591 | -0.50882 |
| y | 9.74064 | -8.68092 | 1.05973 |
| z | 8.38031 | -7.11032 | 1.26999 |
| μ [Debye] | 4.39869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67093845 | Eh |
| Final Single Point Energy | -2050.69998986 | |
| CPCM Dielectric | -0.037859 | Eh |
| Nuclear Repulsion | 2933.11610401 | Eh |
| Dispersion correction | -0.029051405 | Eh |
Report data
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