GENERAL INFO
| Title: | Cyphenothrin_RR_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413603 |
| 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 | 1.346112 |
| O1 | C15 | 1.425360 |
| O2 | C11 | 1.204991 |
| O3 | C23 | 1.369846 |
| O3 | C20 | 1.365709 |
| N4 | C17 | 1.148256 |
| C5 | C8 | 1.509253 |
| C5 | C9 | 1.509433 |
| C5 | C6 | 1.497780 |
| C5 | C7 | 1.522069 |
| C6 | C10 | 1.477567 |
| C6 | H29 | 1.084990 |
| C6 | C7 | 1.516668 |
| C7 | C11 | 1.468845 |
| C7 | H30 | 1.084422 |
| C8 | H32 | 1.091997 |
| C8 | H33 | 1.092257 |
| C8 | H31 | 1.088007 |
| C9 | H34 | 1.092052 |
| C9 | H36 | 1.091636 |
| C9 | H35 | 1.089332 |
| C10 | H37 | 1.086367 |
| C10 | C12 | 1.337005 |
| C12 | C13 | 1.498310 |
| C12 | C14 | 1.499504 |
| C13 | H38 | 1.088353 |
| C13 | H39 | 1.093621 |
| C13 | H40 | 1.092945 |
| C14 | H42 | 1.093529 |
| C14 | H43 | 1.090097 |
| C14 | H41 | 1.093364 |
| C15 | H44 | 1.094429 |
| C15 | C17 | 1.464000 |
| C15 | C16 | 1.509238 |
| C16 | C19 | 1.391767 |
| C16 | C18 | 1.385920 |
| C18 | H45 | 1.083067 |
| C18 | C20 | 1.389127 |
| C19 | H46 | 1.083268 |
| C19 | C21 | 1.384865 |
| C20 | C22 | 1.385497 |
| C21 | C22 | 1.388155 |
| C21 | H47 | 1.081909 |
| C22 | H48 | 1.082720 |
| C23 | C24 | 1.390324 |
| C23 | C25 | 1.387823 |
| C24 | H49 | 1.082958 |
| C24 | C26 | 1.387390 |
| C25 | C27 | 1.387484 |
| C25 | H50 | 1.082916 |
| C26 | H51 | 1.082544 |
| C26 | C28 | 1.388329 |
| C27 | H52 | 1.082390 |
| C27 | C28 | 1.388077 |
| C28 | H53 | 1.081982 |
Solvation input
| CPCM Dielectric | -0.03005122Eh |
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 | -1210.10697827 | Eh |
| Nuclear Repulsion | 2499.08204543 | Eh |
| Electronic Energy | -3709.18902370 | Eh |
| One Electron Energy | -6609.45485934 | Eh |
| Two Electron Energy | 2900.26583564 | Eh |
| Potential Energy | -2414.81539021 | Eh |
| Kinetic Energy | 1204.70841194 | Eh |
| Virial Ratio | 2.00448122 | |
| Dispersion correction | -0.026501187 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.59283 | -33.69350 | 1.89933 |
| y | 14.16531 | -14.58405 | -0.41874 |
| z | 12.49390 | -11.38554 | 1.10836 |
| μ [Debye] | 5.69002 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10697827 | Eh |
| Final Single Point Energy | -1210.13347946 | |
| CPCM Dielectric | -0.03005122 | Eh |
| Nuclear Repulsion | 2499.08204543 | Eh |
| Dispersion correction | -0.026501187 | Eh |
Report data
This HTML file
