GENERAL INFO
| Title: | Tetramethrin_RS_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414645 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.425558 |
| O1 | C12 | 1.338330 |
| O2 | C12 | 1.207590 |
| O3 | C23 | 1.203410 |
| O4 | C24 | 1.203984 |
| N5 | C23 | 1.390774 |
| N5 | C14 | 1.420256 |
| N5 | C24 | 1.389923 |
| C6 | C9 | 1.511241 |
| C6 | C8 | 1.516038 |
| C6 | C10 | 1.508809 |
| C6 | C7 | 1.489175 |
| C7 | C11 | 1.484030 |
| C7 | H25 | 1.087186 |
| C7 | C8 | 1.533807 |
| C8 | H26 | 1.083810 |
| C8 | C12 | 1.470726 |
| C9 | H27 | 1.092051 |
| C9 | H28 | 1.091886 |
| C9 | H29 | 1.090954 |
| C10 | H32 | 1.091662 |
| C10 | H31 | 1.085799 |
| C10 | H30 | 1.092050 |
| C11 | H33 | 1.085996 |
| C11 | C13 | 1.335340 |
| C13 | C16 | 1.496919 |
| C13 | C15 | 1.497343 |
| C14 | H34 | 1.089305 |
| C14 | H35 | 1.090031 |
| C15 | H37 | 1.093228 |
| C15 | H36 | 1.089688 |
| C15 | H38 | 1.093067 |
| C16 | H41 | 1.093031 |
| C16 | H39 | 1.088492 |
| C16 | H40 | 1.093283 |
| C17 | C23 | 1.484565 |
| C17 | C19 | 1.482878 |
| C17 | C18 | 1.333607 |
| C18 | C24 | 1.482195 |
| C18 | C20 | 1.482499 |
| C19 | H42 | 1.092697 |
| C19 | H43 | 1.094978 |
| C19 | C21 | 1.530139 |
| C20 | H44 | 1.092647 |
| C20 | H45 | 1.094910 |
| C20 | C22 | 1.529818 |
| C21 | H46 | 1.093797 |
| C21 | C22 | 1.528123 |
| C21 | H47 | 1.090831 |
| C22 | H48 | 1.093818 |
| C22 | H49 | 1.090858 |
Solvation input
| CPCM Dielectric | -0.03029702Eh |
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 | -1094.87726463 | Eh |
| Nuclear Repulsion | 2101.51648900 | Eh |
| Electronic Energy | -3196.39375363 | Eh |
| One Electron Energy | -5665.52452039 | Eh |
| Two Electron Energy | 2469.13076677 | Eh |
| Potential Energy | -2184.92990829 | Eh |
| Kinetic Energy | 1090.05264366 | Eh |
| Virial Ratio | 2.00442604 | |
| Dispersion correction | -0.023802552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.83551 | -12.53863 | -1.70312 |
| y | 13.83638 | -12.70302 | 1.13336 |
| z | 0.41378 | -1.48623 | -1.07246 |
| μ [Debye] | 5.87111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87726463 | Eh |
| Final Single Point Energy | -1094.90106718 | |
| CPCM Dielectric | -0.03029702 | Eh |
| Nuclear Repulsion | 2101.516489 | Eh |
| Dispersion correction | -0.023802552 | Eh |
Report data
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