GENERAL INFO
| Title: | Tetramethrin_RS_CONF257_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464508 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.339278 |
| O1 | C14 | 1.425826 |
| O2 | C12 | 1.208014 |
| O3 | C23 | 1.203613 |
| O4 | C24 | 1.203486 |
| N5 | C14 | 1.420201 |
| N5 | C23 | 1.390582 |
| N5 | C24 | 1.390228 |
| C6 | C10 | 1.508586 |
| C6 | C9 | 1.510720 |
| C6 | C8 | 1.521317 |
| C6 | C7 | 1.488420 |
| C7 | C11 | 1.484861 |
| C7 | H25 | 1.087444 |
| C7 | C8 | 1.529095 |
| C8 | H26 | 1.083744 |
| C8 | C12 | 1.470401 |
| C9 | H29 | 1.091921 |
| C9 | H28 | 1.092112 |
| C9 | H27 | 1.090869 |
| C10 | H31 | 1.086535 |
| C10 | H32 | 1.091736 |
| C10 | H30 | 1.092095 |
| C11 | C13 | 1.335017 |
| C11 | H33 | 1.086374 |
| C13 | C15 | 1.497821 |
| C13 | C16 | 1.497161 |
| C14 | H34 | 1.090218 |
| C14 | H35 | 1.089673 |
| C15 | H38 | 1.093374 |
| C15 | H37 | 1.093294 |
| C15 | H36 | 1.090127 |
| C16 | H39 | 1.088682 |
| C16 | H41 | 1.093021 |
| C16 | H40 | 1.093801 |
| C17 | C23 | 1.483349 |
| C17 | C19 | 1.483160 |
| C17 | C18 | 1.333878 |
| C18 | C24 | 1.484388 |
| C18 | C20 | 1.483229 |
| C19 | H43 | 1.092647 |
| C19 | C21 | 1.529909 |
| C19 | H42 | 1.094898 |
| C20 | H45 | 1.092730 |
| C20 | C22 | 1.530028 |
| C20 | H44 | 1.094911 |
| C21 | H47 | 1.093860 |
| C21 | H46 | 1.090930 |
| C21 | C22 | 1.528210 |
| C22 | H49 | 1.093824 |
| C22 | H48 | 1.090953 |
Solvation input
| CPCM Dielectric | -0.03103190Eh |
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 | -1094.87761545 | Eh |
| Nuclear Repulsion | 2074.31692531 | Eh |
| Electronic Energy | -3169.19454077 | Eh |
| One Electron Energy | -5611.10262215 | Eh |
| Two Electron Energy | 2441.90808139 | Eh |
| Potential Energy | -2184.91364561 | Eh |
| Kinetic Energy | 1090.03603016 | Eh |
| Virial Ratio | 2.00444167 | |
| Dispersion correction | -0.022963330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.61472 | -15.24831 | -1.63359 |
| y | 8.78232 | -8.23432 | 0.54799 |
| z | -3.65477 | 2.35634 | -1.29843 |
| μ [Debye] | 5.48395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87761545 | Eh |
| Final Single Point Energy | -1094.90057878 | |
| CPCM Dielectric | -0.0310319 | Eh |
| Nuclear Repulsion | 2074.31692531 | Eh |
| Dispersion correction | -0.022963330 | Eh |
Report data
This HTML file
