GENERAL INFO
| Title: | Tetramethrin_RR_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408076 |
| 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 | C12 | 1.339714 |
| O1 | C14 | 1.420619 |
| O2 | C12 | 1.206313 |
| O3 | C23 | 1.202695 |
| O4 | C24 | 1.204250 |
| N5 | C24 | 1.389040 |
| N5 | C14 | 1.427269 |
| N5 | C23 | 1.391706 |
| C6 | C7 | 1.496671 |
| C6 | C9 | 1.508102 |
| C6 | C10 | 1.508767 |
| C6 | C8 | 1.522195 |
| C7 | C8 | 1.512622 |
| C7 | H25 | 1.086184 |
| C7 | C11 | 1.483438 |
| C8 | C12 | 1.472753 |
| C8 | H26 | 1.084677 |
| C9 | H28 | 1.092030 |
| C9 | H29 | 1.087263 |
| C9 | H27 | 1.091990 |
| C10 | H30 | 1.092057 |
| C10 | H32 | 1.091724 |
| C10 | H31 | 1.089755 |
| C11 | H33 | 1.086394 |
| C11 | C13 | 1.335783 |
| C13 | C16 | 1.497912 |
| C13 | C15 | 1.498386 |
| C14 | H35 | 1.089806 |
| C14 | H34 | 1.087472 |
| C15 | H36 | 1.093416 |
| C15 | H37 | 1.090095 |
| C15 | H38 | 1.093333 |
| C16 | H41 | 1.088878 |
| C16 | H40 | 1.093237 |
| C16 | H39 | 1.093270 |
| C17 | C23 | 1.485120 |
| C17 | C19 | 1.483033 |
| C17 | C18 | 1.333182 |
| C18 | C20 | 1.483148 |
| C18 | C24 | 1.483379 |
| C19 | C21 | 1.530019 |
| C19 | H42 | 1.094718 |
| C19 | H43 | 1.092652 |
| C20 | C22 | 1.529624 |
| C20 | H44 | 1.094529 |
| C20 | H45 | 1.092540 |
| C21 | C22 | 1.528188 |
| C21 | H47 | 1.093643 |
| C21 | H46 | 1.090923 |
| C22 | H48 | 1.090815 |
| C22 | H49 | 1.093774 |
Solvation input
| CPCM Dielectric | -0.03239949Eh |
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 | -1094.87923741 | Eh |
| Nuclear Repulsion | 2093.02755091 | Eh |
| Electronic Energy | -3187.90678832 | Eh |
| One Electron Energy | -5648.74100958 | Eh |
| Two Electron Energy | 2460.83422126 | Eh |
| Potential Energy | -2184.92886594 | Eh |
| Kinetic Energy | 1090.04962853 | Eh |
| Virial Ratio | 2.00443063 | |
| Dispersion correction | -0.023041456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.64405 | 21.87269 | 0.22864 |
| y | -17.04274 | 15.87647 | -1.16627 |
| z | -9.05057 | 9.16276 | 0.11218 |
| μ [Debye] | 3.03427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87923741 | Eh |
| Final Single Point Energy | -1094.90227887 | |
| CPCM Dielectric | -0.03239949 | Eh |
| Nuclear Repulsion | 2093.02755091 | Eh |
| Dispersion correction | -0.023041456 | Eh |
Report data
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