GENERAL INFO
| Title: | Tetramethrin_RR_CONF161_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464234 |
| 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 | C14 | 1.422945 |
| O1 | C12 | 1.340940 |
| O2 | C12 | 1.206363 |
| O3 | C23 | 1.203879 |
| O4 | C24 | 1.203729 |
| N5 | C24 | 1.389825 |
| N5 | C14 | 1.423334 |
| N5 | C23 | 1.389535 |
| C6 | C9 | 1.508323 |
| C6 | C10 | 1.509036 |
| C6 | C8 | 1.520933 |
| C6 | C7 | 1.499017 |
| C7 | H25 | 1.085853 |
| C7 | C8 | 1.513662 |
| C7 | C11 | 1.478745 |
| C8 | H26 | 1.084678 |
| C8 | C12 | 1.473254 |
| C9 | H29 | 1.091869 |
| C9 | H27 | 1.087575 |
| C9 | H28 | 1.091690 |
| C10 | H30 | 1.091807 |
| C10 | H31 | 1.091958 |
| C10 | H32 | 1.089375 |
| C11 | H33 | 1.086080 |
| C11 | C13 | 1.335937 |
| C13 | C15 | 1.497850 |
| C13 | C16 | 1.505541 |
| C14 | H35 | 1.088185 |
| C14 | H34 | 1.088738 |
| C15 | H36 | 1.093344 |
| C15 | H37 | 1.093627 |
| C15 | H38 | 1.090139 |
| C16 | H41 | 1.090823 |
| C16 | H40 | 1.090242 |
| C16 | H39 | 1.093179 |
| C17 | C18 | 1.333634 |
| C17 | C19 | 1.483234 |
| C17 | C23 | 1.482796 |
| C18 | C24 | 1.486204 |
| C18 | C20 | 1.483306 |
| C19 | C21 | 1.529593 |
| C19 | H43 | 1.092594 |
| C19 | H42 | 1.094762 |
| C20 | C22 | 1.530722 |
| C20 | H45 | 1.092655 |
| C20 | H44 | 1.094866 |
| C21 | H47 | 1.093695 |
| C21 | H46 | 1.090914 |
| C21 | C22 | 1.528513 |
| C22 | H48 | 1.090932 |
| C22 | H49 | 1.093603 |
Solvation input
| CPCM Dielectric | -0.03090608Eh |
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 | -1094.87886643 | Eh |
| Nuclear Repulsion | 2044.12151708 | Eh |
| Electronic Energy | -3139.00038351 | Eh |
| One Electron Energy | -5550.53951883 | Eh |
| Two Electron Energy | 2411.53913533 | Eh |
| Potential Energy | -2184.91317186 | Eh |
| Kinetic Energy | 1090.03430543 | Eh |
| Virial Ratio | 2.00444441 | |
| Dispersion correction | -0.021980872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.39712 | 22.41233 | 1.01522 |
| y | -15.41173 | 13.95001 | -1.46171 |
| z | -3.02992 | 3.60317 | 0.57325 |
| μ [Debye] | 4.75247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87886643 | Eh |
| Final Single Point Energy | -1094.9008473 | |
| CPCM Dielectric | -0.03090608 | Eh |
| Nuclear Repulsion | 2044.12151708 | Eh |
| Dispersion correction | -0.021980872 | Eh |
Report data
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