GENERAL INFO
| Title: | Tetramethrin_RS_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464475 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.343220 |
| O1 | C14 | 1.419908 |
| O2 | C12 | 1.205233 |
| O3 | C23 | 1.202759 |
| O4 | C24 | 1.204752 |
| N5 | C24 | 1.388571 |
| N5 | C14 | 1.428929 |
| N5 | C23 | 1.392773 |
| C6 | C9 | 1.508563 |
| C6 | C10 | 1.508239 |
| C6 | C8 | 1.524113 |
| C6 | C7 | 1.491445 |
| C7 | H25 | 1.087952 |
| C7 | C8 | 1.518061 |
| C7 | C11 | 1.486431 |
| C8 | H26 | 1.084263 |
| C8 | C12 | 1.471884 |
| C9 | H29 | 1.092325 |
| C9 | H28 | 1.090853 |
| C9 | H27 | 1.091881 |
| C10 | H32 | 1.087514 |
| C10 | H31 | 1.091855 |
| C10 | H30 | 1.092374 |
| C11 | H33 | 1.086756 |
| C11 | C13 | 1.334089 |
| C13 | C15 | 1.498127 |
| C13 | C16 | 1.496908 |
| C14 | H35 | 1.090179 |
| C14 | H34 | 1.087416 |
| C15 | H38 | 1.090147 |
| C15 | H36 | 1.093305 |
| C15 | H37 | 1.093475 |
| C16 | H41 | 1.088619 |
| C16 | H40 | 1.093297 |
| C16 | H39 | 1.093566 |
| C17 | C19 | 1.482903 |
| C17 | C23 | 1.484089 |
| C17 | C18 | 1.333301 |
| C18 | C20 | 1.483051 |
| C18 | C24 | 1.483337 |
| C19 | C21 | 1.529738 |
| C19 | H42 | 1.092604 |
| C19 | H43 | 1.094904 |
| C20 | H44 | 1.092646 |
| C20 | H45 | 1.095136 |
| C20 | C22 | 1.530202 |
| C21 | H47 | 1.090933 |
| C21 | H46 | 1.093895 |
| C21 | C22 | 1.528324 |
| C22 | H49 | 1.090947 |
| C22 | H48 | 1.093864 |
Solvation input
| CPCM Dielectric | -0.03274153Eh |
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 | -1094.87396009 | Eh |
| Nuclear Repulsion | 2189.04299606 | Eh |
| Electronic Energy | -3283.91695616 | Eh |
| One Electron Energy | -5841.13107043 | Eh |
| Two Electron Energy | 2557.21411427 | Eh |
| Potential Energy | -2184.92441156 | Eh |
| Kinetic Energy | 1090.05045147 | Eh |
| Virial Ratio | 2.00442503 | |
| Dispersion correction | -0.025770237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.62824 | -10.01298 | -0.38474 |
| y | 15.49338 | -15.56417 | -0.07079 |
| z | 11.56298 | -10.38498 | 1.17800 |
| μ [Debye] | 3.15502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87396009 | Eh |
| Final Single Point Energy | -1094.89973033 | |
| CPCM Dielectric | -0.03274153 | Eh |
| Nuclear Repulsion | 2189.04299606 | Eh |
| Dispersion correction | -0.025770237 | Eh |
Report data
This HTML file
