GENERAL INFO
| Title: | Tetramethrin_RS_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403732 |
| 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 | 1.344067 |
| O1 | C14 | 1.421354 |
| O2 | C12 | 1.205914 |
| O3 | C23 | 1.204164 |
| O4 | C24 | 1.203920 |
| N5 | C14 | 1.424887 |
| N5 | C23 | 1.388291 |
| N5 | C24 | 1.388907 |
| C6 | C10 | 1.508770 |
| C6 | C8 | 1.520322 |
| C6 | C9 | 1.511293 |
| C6 | C7 | 1.487946 |
| C7 | C8 | 1.532359 |
| C7 | H25 | 1.087539 |
| C7 | C11 | 1.483798 |
| C8 | H26 | 1.083702 |
| C8 | C12 | 1.469727 |
| C9 | H27 | 1.092099 |
| C9 | H29 | 1.090935 |
| C9 | H28 | 1.091826 |
| C10 | H31 | 1.092222 |
| C10 | H32 | 1.085901 |
| C10 | H30 | 1.091843 |
| C11 | H33 | 1.086345 |
| C11 | C13 | 1.335038 |
| C13 | C15 | 1.497463 |
| C13 | C16 | 1.497874 |
| C14 | H35 | 1.088281 |
| C14 | H34 | 1.088904 |
| C15 | H36 | 1.090138 |
| C15 | H37 | 1.093283 |
| C15 | H38 | 1.093498 |
| C16 | H40 | 1.094238 |
| C16 | H39 | 1.088918 |
| C16 | H41 | 1.093026 |
| C17 | C19 | 1.483258 |
| C17 | C23 | 1.483906 |
| C17 | C18 | 1.333881 |
| C18 | C24 | 1.485061 |
| C18 | C20 | 1.483204 |
| C19 | H43 | 1.092658 |
| C19 | H42 | 1.094946 |
| C19 | C21 | 1.530110 |
| C20 | H44 | 1.094941 |
| C20 | H45 | 1.092747 |
| C20 | C22 | 1.529848 |
| C21 | C22 | 1.528202 |
| C21 | H46 | 1.090972 |
| C21 | H47 | 1.094054 |
| C22 | H48 | 1.090974 |
| C22 | H49 | 1.094026 |
Solvation input
| CPCM Dielectric | -0.03144781Eh |
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 | -1094.87568969 | Eh |
| Nuclear Repulsion | 2089.48760720 | Eh |
| Electronic Energy | -3184.36329689 | Eh |
| One Electron Energy | -5641.65246107 | Eh |
| Two Electron Energy | 2457.28916418 | Eh |
| Potential Energy | -2184.91566101 | Eh |
| Kinetic Energy | 1090.03997132 | Eh |
| Virial Ratio | 2.00443628 | |
| Dispersion correction | -0.023414573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.34769 | -16.48117 | -1.13348 |
| y | -0.20089 | -1.13986 | -1.34075 |
| z | 4.77942 | -4.05363 | 0.72579 |
| μ [Debye] | 4.82885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87568969 | Eh |
| Final Single Point Energy | -1094.89910426 | |
| CPCM Dielectric | -0.03144781 | Eh |
| Nuclear Repulsion | 2089.4876072 | Eh |
| Dispersion correction | -0.023414573 | Eh |
Report data
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