GENERAL INFO
| Title: | Cypermethrin_theta_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421452 |
| 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 | 1.721544 |
| Cl2 | C14 | 1.723100 |
| O3 | C13 | 1.343648 |
| O3 | C15 | 1.427341 |
| O4 | C13 | 1.203854 |
| O5 | C23 | 1.368795 |
| O5 | C20 | 1.365845 |
| N6 | C17 | 1.148009 |
| C7 | C11 | 1.509568 |
| C7 | C8 | 1.500970 |
| C7 | C10 | 1.509774 |
| C7 | C9 | 1.518324 |
| C8 | C12 | 1.468180 |
| C8 | H29 | 1.083925 |
| C8 | C9 | 1.517182 |
| C9 | C13 | 1.472255 |
| C9 | H30 | 1.083994 |
| C10 | H33 | 1.091573 |
| C10 | H32 | 1.091854 |
| C10 | H31 | 1.087239 |
| C11 | H34 | 1.091149 |
| C11 | H36 | 1.091503 |
| C11 | H35 | 1.088940 |
| C12 | C14 | 1.326722 |
| C12 | H37 | 1.083297 |
| C15 | H38 | 1.093889 |
| C15 | C17 | 1.463857 |
| C15 | C16 | 1.508684 |
| C16 | C19 | 1.391422 |
| C16 | C18 | 1.387049 |
| C18 | H39 | 1.083139 |
| C18 | C20 | 1.389171 |
| C19 | C21 | 1.384832 |
| C19 | H40 | 1.083245 |
| C20 | C22 | 1.385488 |
| C21 | H41 | 1.081836 |
| C21 | C22 | 1.387707 |
| C22 | H42 | 1.082642 |
| C23 | C24 | 1.388126 |
| C23 | C25 | 1.389826 |
| C24 | H43 | 1.082904 |
| C24 | C26 | 1.386922 |
| C25 | H44 | 1.083015 |
| C25 | C27 | 1.387838 |
| C26 | H45 | 1.082440 |
| C26 | C28 | 1.388250 |
| C27 | C28 | 1.388271 |
| C27 | H46 | 1.082772 |
| C28 | H47 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03078880Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68646729 | Eh |
| Nuclear Repulsion | 2761.27268332 | Eh |
| Electronic Energy | -4811.95915061 | Eh |
| One Electron Energy | -8297.62825953 | Eh |
| Two Electron Energy | 3485.66910891 | Eh |
| Potential Energy | -4095.15853522 | Eh |
| Kinetic Energy | 2044.47206793 | Eh |
| Virial Ratio | 2.00303961 | |
| Dispersion correction | -0.025166524 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.05276 | 6.18727 | 1.13451 |
| y | 31.69722 | -30.71871 | 0.97850 |
| z | -13.55816 | 11.98699 | -1.57117 |
| μ [Debye] | 5.51820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68646729 | Eh |
| Final Single Point Energy | -2050.71163381 | |
| CPCM Dielectric | -0.0307888 | Eh |
| Nuclear Repulsion | 2761.27268332 | Eh |
| Dispersion correction | -0.025166524 | Eh |
Report data
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