GENERAL INFO
| Title: | Cyphenothrin_RR_CONF234_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458625 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.417193 |
| O1 | C11 | 1.342876 |
| O2 | C11 | 1.206591 |
| O3 | C20 | 1.363700 |
| O3 | C23 | 1.368812 |
| N4 | C17 | 1.148359 |
| C5 | C6 | 1.488151 |
| C5 | C9 | 1.511260 |
| C5 | C8 | 1.510712 |
| C5 | C7 | 1.520572 |
| C6 | C10 | 1.482936 |
| C6 | H29 | 1.086789 |
| C6 | C7 | 1.532052 |
| C7 | C11 | 1.468089 |
| C7 | H30 | 1.083881 |
| C8 | H33 | 1.091998 |
| C8 | H31 | 1.091661 |
| C8 | H32 | 1.086862 |
| C9 | H36 | 1.090003 |
| C9 | H34 | 1.091615 |
| C9 | H35 | 1.091936 |
| C10 | H37 | 1.086014 |
| C10 | C12 | 1.335900 |
| C12 | C14 | 1.497091 |
| C12 | C13 | 1.499893 |
| C13 | H39 | 1.090120 |
| C13 | H38 | 1.094035 |
| C13 | H40 | 1.091252 |
| C14 | H41 | 1.090021 |
| C14 | H42 | 1.093529 |
| C14 | H43 | 1.093335 |
| C15 | H44 | 1.094928 |
| C15 | C16 | 1.511252 |
| C15 | C17 | 1.464724 |
| C16 | C19 | 1.386184 |
| C16 | C18 | 1.389620 |
| C18 | C20 | 1.385900 |
| C18 | H45 | 1.083859 |
| C19 | H46 | 1.082601 |
| C19 | C21 | 1.387820 |
| C20 | C22 | 1.391012 |
| C21 | C22 | 1.385059 |
| C21 | H47 | 1.081936 |
| C22 | H48 | 1.082590 |
| C23 | C24 | 1.387864 |
| C23 | C25 | 1.389725 |
| C24 | H49 | 1.082937 |
| C24 | C26 | 1.387558 |
| C25 | C27 | 1.387345 |
| C25 | H50 | 1.082668 |
| C26 | C28 | 1.387922 |
| C26 | H51 | 1.082432 |
| C27 | H52 | 1.082469 |
| C27 | C28 | 1.388433 |
| C28 | H53 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03091175Eh |
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 | -1210.10259414 | Eh |
| Nuclear Repulsion | 2555.51648846 | Eh |
| Electronic Energy | -3765.61908260 | Eh |
| One Electron Energy | -6722.00058765 | Eh |
| Two Electron Energy | 2956.38150505 | Eh |
| Potential Energy | -2414.81572315 | Eh |
| Kinetic Energy | 1204.71312901 | Eh |
| Virial Ratio | 2.00447365 | |
| Dispersion correction | -0.029329204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.43335 | -24.94621 | 1.48715 |
| y | 8.41918 | -9.22756 | -0.80838 |
| z | -2.94966 | 1.96595 | -0.98370 |
| μ [Debye] | 4.97618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10259414 | Eh |
| Final Single Point Energy | -1210.13192334 | |
| CPCM Dielectric | -0.03091175 | Eh |
| Nuclear Repulsion | 2555.51648846 | Eh |
| Dispersion correction | -0.029329204 | Eh |
Report data
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