GENERAL INFO
| Title: | Tetramethrin_RR_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406900 |
| 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 | 1.337622 |
| O1 | C14 | 1.424590 |
| O2 | C12 | 1.206766 |
| O3 | C23 | 1.203547 |
| O4 | C24 | 1.204262 |
| N5 | C24 | 1.390098 |
| N5 | C14 | 1.422428 |
| N5 | C23 | 1.390090 |
| C6 | C9 | 1.509305 |
| C6 | C10 | 1.509675 |
| C6 | C7 | 1.500901 |
| C6 | C8 | 1.520799 |
| C7 | H25 | 1.084636 |
| C7 | C8 | 1.514262 |
| C7 | C11 | 1.475612 |
| C8 | C12 | 1.474221 |
| C8 | H26 | 1.084794 |
| C9 | H29 | 1.087934 |
| C9 | H27 | 1.091917 |
| C9 | H28 | 1.092593 |
| C10 | H30 | 1.091917 |
| C10 | H32 | 1.089231 |
| C10 | H31 | 1.092137 |
| C11 | H33 | 1.086161 |
| C11 | C13 | 1.337385 |
| C13 | C15 | 1.499654 |
| C13 | C16 | 1.499281 |
| C14 | H35 | 1.088899 |
| C14 | H34 | 1.088359 |
| C15 | H37 | 1.093474 |
| C15 | H36 | 1.093620 |
| C15 | H38 | 1.090091 |
| C16 | H39 | 1.088730 |
| C16 | H41 | 1.093976 |
| C16 | H40 | 1.092746 |
| C17 | C19 | 1.483149 |
| C17 | C23 | 1.484477 |
| C17 | C18 | 1.333908 |
| C18 | C20 | 1.483274 |
| C18 | C24 | 1.483588 |
| C19 | H43 | 1.092659 |
| C19 | C21 | 1.529627 |
| C19 | H42 | 1.094924 |
| C20 | H45 | 1.092690 |
| C20 | H44 | 1.094848 |
| C20 | C22 | 1.529924 |
| C21 | H47 | 1.093900 |
| C21 | H46 | 1.090862 |
| C21 | C22 | 1.528087 |
| C22 | H49 | 1.093939 |
| C22 | H48 | 1.090891 |
Solvation input
| CPCM Dielectric | -0.03049583Eh |
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 | -1094.87996890 | Eh |
| Nuclear Repulsion | 2054.39587392 | Eh |
| Electronic Energy | -3149.27584282 | Eh |
| One Electron Energy | -5570.97454557 | Eh |
| Two Electron Energy | 2421.69870276 | Eh |
| Potential Energy | -2184.91462798 | Eh |
| Kinetic Energy | 1090.03465908 | Eh |
| Virial Ratio | 2.00444510 | |
| Dispersion correction | -0.022209052 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.72601 | 21.10372 | 1.37772 |
| y | -16.29515 | 14.84673 | -1.44842 |
| z | -3.43695 | 2.67463 | -0.76233 |
| μ [Debye] | 5.43800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8799689 | Eh |
| Final Single Point Energy | -1094.90217795 | |
| CPCM Dielectric | -0.03049583 | Eh |
| Nuclear Repulsion | 2054.39587392 | Eh |
| Dispersion correction | -0.022209052 | Eh |
Report data
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