GENERAL INFO
| Title: | Cypermethrin_beta_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421899 |
| 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 | 1.720788 |
| Cl2 | C14 | 1.720951 |
| O3 | C15 | 1.417084 |
| O3 | C13 | 1.346824 |
| O4 | C13 | 1.203382 |
| O5 | C20 | 1.361015 |
| O5 | C23 | 1.369850 |
| N6 | C17 | 1.148510 |
| C7 | C10 | 1.508915 |
| C7 | C8 | 1.492689 |
| C7 | C9 | 1.512749 |
| C7 | C11 | 1.510389 |
| C8 | H29 | 1.084528 |
| C8 | C9 | 1.530514 |
| C8 | C12 | 1.469409 |
| C9 | H30 | 1.083644 |
| C9 | C13 | 1.469668 |
| C10 | H31 | 1.091440 |
| C10 | H32 | 1.091510 |
| C10 | H33 | 1.087162 |
| C11 | H34 | 1.091641 |
| C11 | H35 | 1.091154 |
| C11 | H36 | 1.089751 |
| C12 | H37 | 1.083335 |
| C12 | C14 | 1.327376 |
| C15 | C16 | 1.514869 |
| C15 | C17 | 1.465109 |
| C15 | H38 | 1.095222 |
| C16 | C19 | 1.386412 |
| C16 | C18 | 1.389676 |
| C18 | H39 | 1.082807 |
| C18 | C20 | 1.388696 |
| C19 | H40 | 1.082798 |
| C19 | C21 | 1.387533 |
| C20 | C22 | 1.390190 |
| C21 | H41 | 1.081949 |
| C21 | C22 | 1.384479 |
| C22 | H42 | 1.082723 |
| C23 | C25 | 1.389812 |
| C23 | C24 | 1.387354 |
| C24 | C26 | 1.387724 |
| C24 | H43 | 1.082117 |
| C25 | C27 | 1.387145 |
| C25 | H44 | 1.083021 |
| C26 | C28 | 1.387581 |
| C26 | H45 | 1.082299 |
| C27 | H46 | 1.082402 |
| C27 | C28 | 1.388940 |
| C28 | H47 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03062027Eh |
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 | -2050.68399907 | Eh |
| Nuclear Repulsion | 2937.53132243 | Eh |
| Electronic Energy | -4988.21532150 | Eh |
| One Electron Energy | -8650.92928234 | Eh |
| Two Electron Energy | 3662.71396085 | Eh |
| Potential Energy | -4095.15625183 | Eh |
| Kinetic Energy | 2044.47225277 | Eh |
| Virial Ratio | 2.00303831 | |
| Dispersion correction | -0.027811263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.21206 | -4.36854 | -1.15648 |
| y | -16.51868 | 15.45654 | -1.06214 |
| z | -7.72554 | 8.08864 | 0.36310 |
| μ [Debye] | 4.09648 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68399907 | Eh |
| Final Single Point Energy | -2050.71181033 | |
| CPCM Dielectric | -0.03062027 | Eh |
| Nuclear Repulsion | 2937.53132243 | Eh |
| Dispersion correction | -0.027811263 | Eh |
Report data
This HTML file
