GENERAL INFO
| Title: | Cyphenothrin_RS_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420146 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.427947 |
| O1 | C9 | 1.424665 |
| O2 | C13 | 1.347678 |
| O2 | C16 | 1.423744 |
| O3 | C13 | 1.205035 |
| O4 | C24 | 1.371648 |
| O4 | C21 | 1.363828 |
| N5 | C18 | 1.148313 |
| C6 | C7 | 1.487507 |
| C6 | H30 | 1.085460 |
| C6 | C9 | 1.496208 |
| C6 | C8 | 1.525134 |
| C7 | C8 | 1.522320 |
| C7 | C12 | 1.510889 |
| C7 | C11 | 1.508315 |
| C8 | H31 | 1.083188 |
| C8 | C13 | 1.467626 |
| C9 | C10 | 1.464373 |
| C9 | H32 | 1.088526 |
| C10 | C15 | 1.505767 |
| C10 | C14 | 1.504270 |
| C11 | H35 | 1.091322 |
| C11 | H33 | 1.085902 |
| C11 | H34 | 1.091653 |
| C12 | H36 | 1.091448 |
| C12 | H38 | 1.091670 |
| C12 | H37 | 1.090559 |
| C14 | H40 | 1.090833 |
| C14 | H41 | 1.090188 |
| C14 | H39 | 1.091824 |
| C15 | H44 | 1.092020 |
| C15 | H43 | 1.091163 |
| C15 | H42 | 1.089119 |
| C16 | C18 | 1.466354 |
| C16 | C17 | 1.505956 |
| C16 | H45 | 1.093653 |
| C17 | C20 | 1.388286 |
| C17 | C19 | 1.388536 |
| C19 | C21 | 1.387498 |
| C19 | H46 | 1.083918 |
| C20 | H47 | 1.082786 |
| C20 | C22 | 1.387395 |
| C21 | C23 | 1.387822 |
| C22 | C23 | 1.386009 |
| C22 | H48 | 1.081737 |
| C23 | H49 | 1.082534 |
| C24 | C25 | 1.386453 |
| C24 | C26 | 1.390029 |
| C25 | H50 | 1.082820 |
| C25 | C27 | 1.388377 |
| C26 | C28 | 1.386845 |
| C26 | H51 | 1.082948 |
| C27 | C29 | 1.387730 |
| C27 | H52 | 1.082335 |
| C28 | H53 | 1.082395 |
| C28 | C29 | 1.388984 |
| C29 | H54 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03572671Eh |
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 | -1285.32918082 | Eh |
| Nuclear Repulsion | 2746.61599884 | Eh |
| Electronic Energy | -4031.94517966 | Eh |
| One Electron Energy | -7206.60282094 | Eh |
| Two Electron Energy | 3174.65764128 | Eh |
| Potential Energy | -2565.01790700 | Eh |
| Kinetic Energy | 1279.68872618 | Eh |
| Virial Ratio | 2.00440768 | |
| Dispersion correction | -0.029901873 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.86035 | 15.73894 | 0.87859 |
| y | 18.33662 | -17.69191 | 0.64472 |
| z | -2.62790 | 1.02615 | -1.60175 |
| μ [Debye] | 4.92426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32918082 | Eh |
| Final Single Point Energy | -1285.35908269 | |
| CPCM Dielectric | -0.03572671 | Eh |
| Nuclear Repulsion | 2746.61599884 | Eh |
| Dispersion correction | -0.029901873 | Eh |
Report data
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