GENERAL INFO
| Title: | Tetramethrin_RS_CONF242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414679 |
| 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 | 1.329063 |
| O1 | C14 | 1.425915 |
| O2 | C12 | 1.210144 |
| O3 | C23 | 1.204188 |
| O4 | C24 | 1.203201 |
| N5 | C14 | 1.420073 |
| N5 | C23 | 1.390956 |
| N5 | C24 | 1.391161 |
| C6 | C9 | 1.511370 |
| C6 | C10 | 1.509962 |
| C6 | C8 | 1.521835 |
| C6 | C7 | 1.494331 |
| C7 | C11 | 1.486506 |
| C7 | H25 | 1.088318 |
| C7 | C8 | 1.523546 |
| C8 | H26 | 1.083880 |
| C8 | C12 | 1.473166 |
| C9 | H28 | 1.090763 |
| C9 | H27 | 1.092074 |
| C9 | H29 | 1.092156 |
| C10 | H30 | 1.091869 |
| C10 | H32 | 1.086160 |
| C10 | H31 | 1.091187 |
| C11 | C13 | 1.334753 |
| C11 | H33 | 1.085544 |
| C13 | C16 | 1.497309 |
| C13 | C15 | 1.499447 |
| C14 | H34 | 1.089494 |
| C14 | H35 | 1.089359 |
| C15 | H38 | 1.093681 |
| C15 | H36 | 1.093155 |
| C15 | H37 | 1.090004 |
| C16 | H39 | 1.093469 |
| C16 | H40 | 1.093054 |
| C16 | H41 | 1.088314 |
| C17 | C18 | 1.333925 |
| C17 | C23 | 1.482053 |
| C17 | C19 | 1.482452 |
| C18 | C24 | 1.484921 |
| C18 | C20 | 1.482800 |
| C19 | H43 | 1.092594 |
| C19 | H42 | 1.095386 |
| C19 | C21 | 1.529340 |
| C20 | H45 | 1.092621 |
| C20 | H44 | 1.094950 |
| C20 | C22 | 1.530497 |
| C21 | C22 | 1.528470 |
| C21 | H46 | 1.090782 |
| C21 | H47 | 1.093579 |
| C22 | H49 | 1.093651 |
| C22 | H48 | 1.090813 |
Solvation input
| CPCM Dielectric | -0.03082269Eh |
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 | -1094.87403482 | Eh |
| Nuclear Repulsion | 2205.87080076 | Eh |
| Electronic Energy | -3300.74483558 | Eh |
| One Electron Energy | -5873.37178296 | Eh |
| Two Electron Energy | 2572.62694738 | Eh |
| Potential Energy | -2184.92131988 | Eh |
| Kinetic Energy | 1090.04728506 | Eh |
| Virial Ratio | 2.00442802 | |
| Dispersion correction | -0.028034274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.27801 | -4.85911 | -1.58111 |
| y | 22.52053 | -20.39245 | 2.12807 |
| z | 11.74798 | -10.55472 | 1.19325 |
| μ [Debye] | 7.38979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87403482 | Eh |
| Final Single Point Energy | -1094.9020691 | |
| CPCM Dielectric | -0.03082269 | Eh |
| Nuclear Repulsion | 2205.87080076 | Eh |
| Dispersion correction | -0.028034274 | Eh |
Report data
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