GENERAL INFO
| Title: | Cyphenothrin_RR_CONF383_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413678 |
| 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 | C15 | 1.416233 |
| O1 | C11 | 1.349166 |
| O2 | C11 | 1.204630 |
| O3 | C23 | 1.369352 |
| O3 | C20 | 1.363665 |
| N4 | C17 | 1.148735 |
| C5 | C7 | 1.526268 |
| C5 | C9 | 1.509343 |
| C5 | C8 | 1.508895 |
| C5 | C6 | 1.488991 |
| C6 | C7 | 1.515698 |
| C6 | C10 | 1.486684 |
| C6 | H29 | 1.088190 |
| C7 | H30 | 1.083978 |
| C7 | C11 | 1.466218 |
| C8 | H33 | 1.092350 |
| C8 | H32 | 1.092219 |
| C8 | H31 | 1.087943 |
| C9 | H35 | 1.092254 |
| C9 | H36 | 1.090308 |
| C9 | H34 | 1.091793 |
| C10 | H37 | 1.086839 |
| C10 | C12 | 1.335474 |
| C12 | C13 | 1.497837 |
| C12 | C14 | 1.498203 |
| C13 | H40 | 1.093014 |
| C13 | H39 | 1.093830 |
| C13 | H38 | 1.088534 |
| C14 | H42 | 1.093119 |
| C14 | H43 | 1.093441 |
| C14 | H41 | 1.089995 |
| C15 | H44 | 1.095114 |
| C15 | C17 | 1.464885 |
| C15 | C16 | 1.513124 |
| C16 | C18 | 1.388750 |
| C16 | C19 | 1.386696 |
| C18 | H45 | 1.083335 |
| C18 | C20 | 1.386173 |
| C19 | H46 | 1.082705 |
| C19 | C21 | 1.387688 |
| C20 | C22 | 1.390468 |
| C21 | C22 | 1.385472 |
| C21 | H47 | 1.081894 |
| C22 | H48 | 1.082635 |
| C23 | C24 | 1.389636 |
| C23 | C25 | 1.387328 |
| C24 | C26 | 1.387404 |
| C24 | H49 | 1.083163 |
| C25 | C27 | 1.387719 |
| C25 | H50 | 1.082867 |
| C26 | H51 | 1.082429 |
| C26 | C28 | 1.388757 |
| C27 | H52 | 1.082476 |
| C27 | C28 | 1.387852 |
| C28 | H53 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.02958274Eh |
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 | -1210.10567226 | Eh |
| Nuclear Repulsion | 2451.65890144 | Eh |
| Electronic Energy | -3661.76457369 | Eh |
| One Electron Energy | -6514.75412491 | Eh |
| Two Electron Energy | 2852.98955122 | Eh |
| Potential Energy | -2414.81564233 | Eh |
| Kinetic Energy | 1204.70997007 | Eh |
| Virial Ratio | 2.00447884 | |
| Dispersion correction | -0.025713151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.90213 | -21.16809 | 0.73404 |
| y | 22.00054 | -22.01642 | -0.01587 |
| z | -1.74588 | 0.52363 | -1.22225 |
| μ [Debye] | 3.62414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10567226 | Eh |
| Final Single Point Energy | -1210.13138541 | |
| CPCM Dielectric | -0.02958274 | Eh |
| Nuclear Repulsion | 2451.65890144 | Eh |
| Dispersion correction | -0.025713151 | Eh |
Report data
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