GENERAL INFO
| Title: | Tetramethrin_RR_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444028 |
| 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 | 1.340770 |
| O1 | C14 | 1.419493 |
| O2 | C12 | 1.206465 |
| O3 | C23 | 1.202937 |
| O4 | C24 | 1.204504 |
| N5 | C24 | 1.388594 |
| N5 | C14 | 1.428262 |
| N5 | C23 | 1.391552 |
| C6 | C7 | 1.496239 |
| C6 | C10 | 1.511004 |
| C6 | C8 | 1.515690 |
| C6 | C9 | 1.509632 |
| C7 | C8 | 1.528170 |
| C7 | H25 | 1.084598 |
| C7 | C11 | 1.473648 |
| C8 | C12 | 1.470774 |
| C8 | H26 | 1.084202 |
| C9 | H28 | 1.091920 |
| C9 | H29 | 1.087098 |
| C9 | H27 | 1.092048 |
| C10 | H31 | 1.091748 |
| C10 | H30 | 1.089193 |
| C10 | H32 | 1.091994 |
| C11 | C13 | 1.337761 |
| C11 | H33 | 1.085978 |
| C13 | C15 | 1.499387 |
| C13 | C16 | 1.498533 |
| C14 | H35 | 1.090034 |
| C14 | H34 | 1.087633 |
| C15 | H38 | 1.093527 |
| C15 | H36 | 1.090138 |
| C15 | H37 | 1.093492 |
| C16 | H41 | 1.092435 |
| C16 | H39 | 1.087231 |
| C16 | H40 | 1.091811 |
| C17 | C19 | 1.482887 |
| C17 | C23 | 1.484618 |
| C17 | C18 | 1.333338 |
| C18 | C20 | 1.483114 |
| C18 | C24 | 1.483791 |
| C19 | H43 | 1.092726 |
| C19 | C21 | 1.529762 |
| C19 | H42 | 1.094846 |
| C20 | H44 | 1.094819 |
| C20 | H45 | 1.092727 |
| C20 | C22 | 1.530076 |
| C21 | H47 | 1.093805 |
| C21 | H46 | 1.090938 |
| C21 | C22 | 1.528511 |
| C22 | H48 | 1.090932 |
| C22 | H49 | 1.093801 |
Solvation input
| CPCM Dielectric | -0.03294571Eh |
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 | -1094.87910007 | Eh |
| Nuclear Repulsion | 2121.62438765 | Eh |
| Electronic Energy | -3216.50348772 | Eh |
| One Electron Energy | -5705.88773530 | Eh |
| Two Electron Energy | 2489.38424758 | Eh |
| Potential Energy | -2184.92737942 | Eh |
| Kinetic Energy | 1090.04827935 | Eh |
| Virial Ratio | 2.00443175 | |
| Dispersion correction | -0.022828768 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.83460 | 18.08243 | 0.24783 |
| y | -18.34932 | 16.96131 | -1.38801 |
| z | -10.22713 | 10.22014 | -0.00699 |
| μ [Debye] | 3.58387 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87910007 | Eh |
| Final Single Point Energy | -1094.90192883 | |
| CPCM Dielectric | -0.03294571 | Eh |
| Nuclear Repulsion | 2121.62438765 | Eh |
| Dispersion correction | -0.022828768 | Eh |
Report data
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