GENERAL INFO
| Title: | Cyphenothrin_RR_CONF559_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413627 |
| 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 | 1.346808 |
| O1 | C15 | 1.424443 |
| O2 | C11 | 1.205234 |
| O3 | C23 | 1.372825 |
| O3 | C20 | 1.360928 |
| N4 | C17 | 1.148288 |
| C5 | C7 | 1.526076 |
| C5 | C9 | 1.509653 |
| C5 | C8 | 1.508715 |
| C5 | C6 | 1.488771 |
| C6 | H29 | 1.087910 |
| C6 | C10 | 1.486535 |
| C6 | C7 | 1.516166 |
| C7 | H30 | 1.083965 |
| C7 | C11 | 1.467354 |
| C8 | H32 | 1.087648 |
| C8 | H33 | 1.091905 |
| C8 | H31 | 1.091817 |
| C9 | H36 | 1.089966 |
| C9 | H34 | 1.091627 |
| C9 | H35 | 1.092064 |
| C10 | C12 | 1.335345 |
| C10 | H37 | 1.086783 |
| C12 | C14 | 1.498132 |
| C12 | C13 | 1.497072 |
| C13 | H39 | 1.093150 |
| C13 | H40 | 1.088537 |
| C13 | H38 | 1.093577 |
| C14 | H43 | 1.093346 |
| C14 | H41 | 1.090061 |
| C14 | H42 | 1.093157 |
| C15 | C17 | 1.464178 |
| C15 | H44 | 1.094148 |
| C15 | C16 | 1.509255 |
| C16 | C18 | 1.385606 |
| C16 | C19 | 1.391347 |
| C18 | H45 | 1.082995 |
| C18 | C20 | 1.390358 |
| C19 | C21 | 1.384166 |
| C19 | H46 | 1.083018 |
| C20 | C22 | 1.388401 |
| C21 | C22 | 1.388288 |
| C21 | H47 | 1.081790 |
| C22 | H48 | 1.082343 |
| C23 | C25 | 1.385847 |
| C23 | C24 | 1.388566 |
| C24 | C26 | 1.386591 |
| C24 | H49 | 1.083188 |
| C25 | H50 | 1.082771 |
| C25 | C27 | 1.388676 |
| C26 | H51 | 1.082204 |
| C26 | C28 | 1.389400 |
| C27 | C28 | 1.387446 |
| C27 | H52 | 1.082331 |
| C28 | H53 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.02846262Eh |
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 | -1210.10612621 | Eh |
| Nuclear Repulsion | 2422.90752952 | Eh |
| Electronic Energy | -3633.01365572 | Eh |
| One Electron Energy | -6457.35836187 | Eh |
| Two Electron Energy | 2824.34470614 | Eh |
| Potential Energy | -2414.82397686 | Eh |
| Kinetic Energy | 1204.71785065 | Eh |
| Virial Ratio | 2.00447265 | |
| Dispersion correction | -0.025190164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.29543 | -21.83701 | 1.45842 |
| y | 22.14735 | -23.00611 | -0.85876 |
| z | 9.53620 | -8.95405 | 0.58214 |
| μ [Debye] | 4.54929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10612621 | Eh |
| Final Single Point Energy | -1210.13131637 | |
| CPCM Dielectric | -0.02846262 | Eh |
| Nuclear Repulsion | 2422.90752952 | Eh |
| Dispersion correction | -0.025190164 | Eh |
Report data
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