GENERAL INFO
| Title: | Cypermethrin_theta_CONF332_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421442 |
| 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 | 1.719265 |
| Cl2 | C14 | 1.720452 |
| O3 | C13 | 1.344551 |
| O3 | C15 | 1.426394 |
| O4 | C13 | 1.204584 |
| O5 | C20 | 1.359684 |
| O5 | C23 | 1.373257 |
| N6 | C17 | 1.148261 |
| C7 | C10 | 1.508338 |
| C7 | C8 | 1.488658 |
| C7 | C11 | 1.509344 |
| C7 | C9 | 1.524491 |
| C8 | C12 | 1.479457 |
| C8 | H29 | 1.087725 |
| C8 | C9 | 1.513031 |
| C9 | H30 | 1.083823 |
| C9 | C13 | 1.469830 |
| C10 | H33 | 1.092351 |
| C10 | H32 | 1.092135 |
| C10 | H31 | 1.087598 |
| C11 | H36 | 1.090640 |
| C11 | H34 | 1.091907 |
| C11 | H35 | 1.091304 |
| C12 | C14 | 1.325005 |
| C12 | H37 | 1.084322 |
| C15 | C17 | 1.464124 |
| C15 | C16 | 1.508182 |
| C15 | H38 | 1.094127 |
| C16 | C19 | 1.386698 |
| C16 | C18 | 1.392289 |
| C18 | C20 | 1.387408 |
| C18 | H39 | 1.083715 |
| C19 | H40 | 1.082034 |
| C19 | C21 | 1.389008 |
| C20 | C22 | 1.392372 |
| C21 | C22 | 1.382773 |
| C21 | H41 | 1.081950 |
| C22 | H42 | 1.082824 |
| C23 | C25 | 1.385314 |
| C23 | C24 | 1.388543 |
| C24 | C26 | 1.386730 |
| C24 | H43 | 1.083182 |
| C25 | H44 | 1.082818 |
| C25 | C27 | 1.388575 |
| C26 | C28 | 1.389078 |
| C26 | H45 | 1.082276 |
| C27 | C28 | 1.387568 |
| C27 | H46 | 1.082217 |
| C28 | H47 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.02923405Eh |
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 | -2050.68444358 | Eh |
| Nuclear Repulsion | 2770.07001957 | Eh |
| Electronic Energy | -4820.75446314 | Eh |
| One Electron Energy | -8315.83655373 | Eh |
| Two Electron Energy | 3495.08209059 | Eh |
| Potential Energy | -4095.16124084 | Eh |
| Kinetic Energy | 2044.47679726 | Eh |
| Virial Ratio | 2.00303630 | |
| Dispersion correction | -0.024340224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.94088 | 8.49770 | 0.55682 |
| y | 15.40679 | -16.02574 | -0.61895 |
| z | 30.31532 | -27.87857 | 2.43675 |
| μ [Debye] | 6.54527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68444358 | Eh |
| Final Single Point Energy | -2050.7087838 | |
| CPCM Dielectric | -0.02923405 | Eh |
| Nuclear Repulsion | 2770.07001957 | Eh |
| Dispersion correction | -0.024340224 | Eh |
Report data
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