GENERAL INFO
| Title: | Cypermethrin_theta_CONF216_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457705 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721624 |
| Cl2 | C14 | 1.723034 |
| O3 | C13 | 1.343827 |
| O3 | C15 | 1.427776 |
| O4 | C13 | 1.203940 |
| O5 | C20 | 1.361090 |
| O5 | C23 | 1.371303 |
| N6 | C17 | 1.148512 |
| C7 | C11 | 1.509344 |
| C7 | C8 | 1.500660 |
| C7 | C10 | 1.509112 |
| C7 | C9 | 1.517080 |
| C8 | H29 | 1.083943 |
| C8 | C12 | 1.467680 |
| C8 | C9 | 1.518687 |
| C9 | H30 | 1.084159 |
| C9 | C13 | 1.473400 |
| C10 | H31 | 1.087515 |
| C10 | H33 | 1.091505 |
| C10 | H32 | 1.091770 |
| C11 | H34 | 1.091416 |
| C11 | H35 | 1.089377 |
| C11 | H36 | 1.091717 |
| C12 | H37 | 1.083547 |
| C12 | C14 | 1.327475 |
| C15 | C17 | 1.464237 |
| C15 | H38 | 1.093358 |
| C15 | C16 | 1.507955 |
| C16 | C19 | 1.389984 |
| C16 | C18 | 1.388311 |
| C18 | H39 | 1.084183 |
| C18 | C20 | 1.388189 |
| C19 | C21 | 1.386449 |
| C19 | H40 | 1.082257 |
| C20 | C22 | 1.390342 |
| C21 | C22 | 1.386525 |
| C21 | H41 | 1.082026 |
| C22 | H42 | 1.082451 |
| C23 | C24 | 1.386429 |
| C23 | C25 | 1.389032 |
| C24 | C26 | 1.388319 |
| C24 | H43 | 1.082846 |
| C25 | H44 | 1.083123 |
| C25 | C27 | 1.387114 |
| C26 | H45 | 1.082400 |
| C26 | C28 | 1.387637 |
| C27 | H46 | 1.082353 |
| C27 | C28 | 1.388926 |
| C28 | H47 | 1.082149 |
Solvation input
| CPCM Dielectric | -0.02986660Eh |
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 | -2050.68664954 | Eh |
| Nuclear Repulsion | 2634.08693270 | Eh |
| Electronic Energy | -4684.77358224 | Eh |
| One Electron Energy | -8043.41306192 | Eh |
| Two Electron Energy | 3358.63947968 | Eh |
| Potential Energy | -4095.14116085 | Eh |
| Kinetic Energy | 2044.45451131 | Eh |
| Virial Ratio | 2.00304831 | |
| Dispersion correction | -0.022417731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.15838 | -1.96012 | 1.19826 |
| y | 37.57386 | -36.46805 | 1.10581 |
| z | 25.66441 | -23.06971 | 2.59469 |
| μ [Debye] | 7.78930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68664954 | Eh |
| Final Single Point Energy | -2050.70906727 | |
| CPCM Dielectric | -0.0298666 | Eh |
| Nuclear Repulsion | 2634.0869327 | Eh |
| Dispersion correction | -0.022417731 | Eh |
Report data
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