GENERAL INFO
| Title: | Cypermethrin_theta_CONF74_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421307 |
| 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 | 1.719300 |
| Cl2 | C14 | 1.718804 |
| O3 | C13 | 1.342577 |
| O3 | C15 | 1.417456 |
| O4 | C13 | 1.206803 |
| O5 | C23 | 1.377129 |
| O5 | C20 | 1.366314 |
| N6 | C17 | 1.150707 |
| C7 | C11 | 1.510004 |
| C7 | C8 | 1.488131 |
| C7 | C9 | 1.517504 |
| C7 | C10 | 1.507845 |
| C8 | C12 | 1.479357 |
| C8 | H29 | 1.087271 |
| C8 | C9 | 1.519996 |
| C9 | C13 | 1.468268 |
| C9 | H30 | 1.083598 |
| C10 | H31 | 1.090563 |
| C10 | H33 | 1.087057 |
| C10 | H32 | 1.091430 |
| C11 | H36 | 1.090384 |
| C11 | H34 | 1.091414 |
| C11 | H35 | 1.090677 |
| C12 | C14 | 1.325969 |
| C12 | H37 | 1.084169 |
| C15 | H38 | 1.094508 |
| C15 | C17 | 1.469461 |
| C15 | C16 | 1.509620 |
| C16 | C19 | 1.385051 |
| C16 | C18 | 1.390304 |
| C18 | H39 | 1.082827 |
| C18 | C20 | 1.384950 |
| C19 | H40 | 1.081975 |
| C19 | C21 | 1.389832 |
| C20 | C22 | 1.391124 |
| C21 | H41 | 1.081446 |
| C21 | C22 | 1.384169 |
| C22 | H42 | 1.082174 |
| C23 | C24 | 1.389867 |
| C23 | C25 | 1.386003 |
| C24 | C26 | 1.386905 |
| C24 | H43 | 1.082657 |
| C25 | C27 | 1.388540 |
| C25 | H44 | 1.082226 |
| C26 | H45 | 1.082108 |
| C26 | C28 | 1.388774 |
| C27 | C28 | 1.387068 |
| C27 | H46 | 1.081968 |
| C28 | H47 | 1.081070 |
Solvation input
| CPCM Dielectric | -0.03935795Eh |
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 | -2050.66924165 | Eh |
| Nuclear Repulsion | 2941.55897726 | Eh |
| Electronic Energy | -4992.22821891 | Eh |
| One Electron Energy | -8659.23518559 | Eh |
| Two Electron Energy | 3667.00696668 | Eh |
| Potential Energy | -4095.13908778 | Eh |
| Kinetic Energy | 2044.46984613 | Eh |
| Virial Ratio | 2.00303228 | |
| Dispersion correction | -0.028604207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81890 | 7.48035 | 0.66146 |
| y | -11.36816 | 10.81988 | -0.54828 |
| z | 18.72899 | -15.67064 | 3.05835 |
| μ [Debye] | 8.07462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66924165 | Eh |
| Final Single Point Energy | -2050.69784586 | |
| CPCM Dielectric | -0.03935795 | Eh |
| Nuclear Repulsion | 2941.55897726 | Eh |
| Dispersion correction | -0.028604207 | Eh |
Report data
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