GENERAL INFO
| Title: | Cyphenothrin_RR_CONF641_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413613 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346768 |
| O1 | C15 | 1.420262 |
| O2 | C11 | 1.205720 |
| O3 | C20 | 1.361628 |
| O3 | C23 | 1.370033 |
| N4 | C17 | 1.148820 |
| C5 | C6 | 1.488902 |
| C5 | C9 | 1.509370 |
| C5 | C7 | 1.525585 |
| C5 | C8 | 1.507789 |
| C6 | H29 | 1.087943 |
| C6 | C10 | 1.485941 |
| C6 | C7 | 1.514753 |
| C7 | H30 | 1.084408 |
| C7 | C11 | 1.468303 |
| C8 | H31 | 1.091448 |
| C8 | H32 | 1.091649 |
| C8 | H33 | 1.088122 |
| C9 | H34 | 1.089808 |
| C9 | H36 | 1.091686 |
| C9 | H35 | 1.091713 |
| C10 | C12 | 1.335561 |
| C10 | H37 | 1.086686 |
| C12 | C14 | 1.497933 |
| C12 | C13 | 1.497751 |
| C13 | H38 | 1.092981 |
| C13 | H39 | 1.088957 |
| C13 | H40 | 1.094106 |
| C14 | H41 | 1.093247 |
| C14 | H43 | 1.093210 |
| C14 | H42 | 1.090159 |
| C15 | C16 | 1.506826 |
| C15 | H44 | 1.093670 |
| C15 | C17 | 1.469336 |
| C16 | C19 | 1.386671 |
| C16 | C18 | 1.391101 |
| C18 | C20 | 1.387161 |
| C18 | H45 | 1.083915 |
| C19 | H46 | 1.082449 |
| C19 | C21 | 1.388367 |
| C20 | C22 | 1.391198 |
| C21 | C22 | 1.383336 |
| C21 | H47 | 1.081887 |
| C22 | H48 | 1.082667 |
| C23 | C24 | 1.387264 |
| C23 | C25 | 1.389675 |
| C24 | H49 | 1.083059 |
| C24 | C26 | 1.387795 |
| C25 | H50 | 1.083186 |
| C25 | C27 | 1.387384 |
| C26 | H51 | 1.082508 |
| C26 | C28 | 1.387855 |
| C27 | C28 | 1.389016 |
| C27 | H52 | 1.082514 |
| C28 | H53 | 1.082106 |
Solvation input
| CPCM Dielectric | -0.03117317Eh |
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 | -1210.10698321 | Eh |
| Nuclear Repulsion | 2476.51801211 | Eh |
| Electronic Energy | -3686.62499532 | Eh |
| One Electron Energy | -6564.38740494 | Eh |
| Two Electron Energy | 2877.76240961 | Eh |
| Potential Energy | -2414.81105428 | Eh |
| Kinetic Energy | 1204.70407107 | Eh |
| Virial Ratio | 2.00448485 | |
| Dispersion correction | -0.025001153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.29113 | -27.31792 | 0.97321 |
| y | 18.88864 | -19.06930 | -0.18066 |
| z | -3.98561 | 1.63241 | -2.35319 |
| μ [Debye] | 6.48895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10698321 | Eh |
| Final Single Point Energy | -1210.13198436 | |
| CPCM Dielectric | -0.03117317 | Eh |
| Nuclear Repulsion | 2476.51801211 | Eh |
| Dispersion correction | -0.025001153 | Eh |
Report data
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