GENERAL INFO
| Title: | Cyphenothrin_RS_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458981 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.423836 |
| O1 | C10 | 1.427184 |
| O2 | C13 | 1.341228 |
| O2 | C16 | 1.421232 |
| O3 | C13 | 1.207072 |
| O4 | C21 | 1.361516 |
| O4 | C24 | 1.371465 |
| N5 | C18 | 1.148896 |
| C6 | C9 | 1.496170 |
| C6 | H30 | 1.085592 |
| C6 | C8 | 1.524181 |
| C6 | C7 | 1.489511 |
| C7 | C11 | 1.510496 |
| C7 | C8 | 1.521900 |
| C7 | C12 | 1.511929 |
| C8 | H31 | 1.083610 |
| C8 | C13 | 1.469956 |
| C9 | H32 | 1.089040 |
| C9 | C10 | 1.466542 |
| C10 | C15 | 1.505187 |
| C10 | C14 | 1.504382 |
| C11 | H33 | 1.091566 |
| C11 | H35 | 1.091952 |
| C11 | H34 | 1.086070 |
| C12 | H36 | 1.091784 |
| C12 | H38 | 1.090732 |
| C12 | H37 | 1.091798 |
| C14 | H41 | 1.090614 |
| C14 | H40 | 1.090279 |
| C14 | H39 | 1.092340 |
| C15 | H43 | 1.089295 |
| C15 | H44 | 1.091378 |
| C15 | H42 | 1.092035 |
| C16 | H45 | 1.093871 |
| C16 | C17 | 1.506300 |
| C16 | C18 | 1.468423 |
| C17 | C20 | 1.390726 |
| C17 | C19 | 1.385894 |
| C19 | C21 | 1.389682 |
| C19 | H46 | 1.083642 |
| C20 | C22 | 1.384989 |
| C20 | H47 | 1.083049 |
| C21 | C23 | 1.388555 |
| C22 | H48 | 1.082037 |
| C22 | C23 | 1.388515 |
| C23 | H49 | 1.082537 |
| C24 | C25 | 1.386298 |
| C24 | C26 | 1.389307 |
| C25 | C27 | 1.388157 |
| C25 | H50 | 1.082837 |
| C26 | C28 | 1.387031 |
| C26 | H51 | 1.083222 |
| C27 | C29 | 1.387628 |
| C27 | H52 | 1.082376 |
| C28 | H53 | 1.082385 |
| C28 | C29 | 1.389115 |
| C29 | H54 | 1.082128 |
Solvation input
| CPCM Dielectric | -0.03694254Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1285.32612807 | Eh |
| Nuclear Repulsion | 2699.85784486 | Eh |
| Electronic Energy | -3985.18397293 | Eh |
| One Electron Energy | -7112.87101941 | Eh |
| Two Electron Energy | 3127.68704648 | Eh |
| Potential Energy | -2564.99464609 | Eh |
| Kinetic Energy | 1279.66851803 | Eh |
| Virial Ratio | 2.00442115 | |
| Dispersion correction | -0.030317048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.38282 | 15.14767 | 1.76485 |
| y | 14.48221 | -11.99114 | 2.49107 |
| z | -5.34895 | 5.80358 | 0.45462 |
| μ [Debye] | 7.84541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32612807 | Eh |
| Final Single Point Energy | -1285.35644512 | |
| CPCM Dielectric | -0.03694254 | Eh |
| Nuclear Repulsion | 2699.85784486 | Eh |
| Dispersion correction | -0.030317048 | Eh |
Report data
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