GENERAL INFO
| Title: | Tetramethrin_RR_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444108 |
| 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 | C14 | 1.419774 |
| O1 | C12 | 1.338460 |
| O2 | C12 | 1.205806 |
| O3 | C23 | 1.202792 |
| O4 | C24 | 1.204717 |
| N5 | C23 | 1.391900 |
| N5 | C14 | 1.428852 |
| N5 | C24 | 1.388670 |
| C6 | C7 | 1.504695 |
| C6 | C8 | 1.520499 |
| C6 | C9 | 1.508917 |
| C6 | C10 | 1.507447 |
| C7 | C8 | 1.500423 |
| C7 | C11 | 1.485225 |
| C7 | H25 | 1.086702 |
| C8 | C12 | 1.476078 |
| C8 | H26 | 1.085886 |
| C9 | H29 | 1.092737 |
| C9 | H28 | 1.092062 |
| C9 | H27 | 1.089404 |
| C10 | H32 | 1.089807 |
| C10 | H30 | 1.091849 |
| C10 | H31 | 1.092462 |
| C11 | C13 | 1.335691 |
| C11 | H33 | 1.086589 |
| C13 | C16 | 1.497733 |
| C13 | C15 | 1.498226 |
| C14 | H34 | 1.090145 |
| C14 | H35 | 1.087477 |
| C15 | H37 | 1.090139 |
| C15 | H36 | 1.093499 |
| C15 | H38 | 1.093360 |
| C16 | H39 | 1.093453 |
| C16 | H41 | 1.088929 |
| C16 | H40 | 1.093311 |
| C17 | C19 | 1.482851 |
| C17 | C18 | 1.333312 |
| C17 | C23 | 1.484424 |
| C18 | C20 | 1.482915 |
| C18 | C24 | 1.483646 |
| C19 | H43 | 1.094858 |
| C19 | H42 | 1.092754 |
| C19 | C21 | 1.529785 |
| C20 | H44 | 1.092918 |
| C20 | H45 | 1.094840 |
| C20 | C22 | 1.530046 |
| C21 | H46 | 1.093883 |
| C21 | H47 | 1.090920 |
| C21 | C22 | 1.527975 |
| C22 | H49 | 1.090947 |
| C22 | H48 | 1.093895 |
Solvation input
| CPCM Dielectric | -0.03245295Eh |
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 | -1094.87793519 | Eh |
| Nuclear Repulsion | 2138.99390803 | Eh |
| Electronic Energy | -3233.87184322 | Eh |
| One Electron Energy | -5740.47078839 | Eh |
| Two Electron Energy | 2506.59894517 | Eh |
| Potential Energy | -2184.92257954 | Eh |
| Kinetic Energy | 1090.04464434 | Eh |
| Virial Ratio | 2.00443403 | |
| Dispersion correction | -0.025372693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.25682 | 18.55570 | 0.29888 |
| y | -20.27714 | 19.74327 | -0.53387 |
| z | -13.21343 | 11.69827 | -1.51516 |
| μ [Debye] | 4.15338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87793519 | Eh |
| Final Single Point Energy | -1094.90330789 | |
| CPCM Dielectric | -0.03245295 | Eh |
| Nuclear Repulsion | 2138.99390803 | Eh |
| Dispersion correction | -0.025372693 | Eh |
Report data
This HTML file
