GENERAL INFO
| Title: | Tetramethrin_RS_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443776 |
| 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 | 1.326811 |
| O1 | C14 | 1.425296 |
| O2 | C12 | 1.211355 |
| O3 | C23 | 1.203557 |
| O4 | C24 | 1.204097 |
| N5 | C24 | 1.389883 |
| N5 | C23 | 1.390421 |
| N5 | C14 | 1.419628 |
| C6 | C8 | 1.521640 |
| C6 | C9 | 1.511010 |
| C6 | C10 | 1.509708 |
| C6 | C7 | 1.489979 |
| C7 | H25 | 1.087795 |
| C7 | C11 | 1.486208 |
| C7 | C8 | 1.527196 |
| C8 | H26 | 1.083821 |
| C8 | C12 | 1.472501 |
| C9 | H27 | 1.090920 |
| C9 | H29 | 1.091773 |
| C9 | H28 | 1.092178 |
| C10 | H31 | 1.085869 |
| C10 | H30 | 1.092080 |
| C10 | H32 | 1.091444 |
| C11 | C13 | 1.334800 |
| C11 | H33 | 1.086739 |
| C13 | C15 | 1.498592 |
| C13 | C16 | 1.496769 |
| C14 | H35 | 1.089467 |
| C14 | H34 | 1.090133 |
| C15 | H36 | 1.094264 |
| C15 | H37 | 1.092856 |
| C15 | H38 | 1.090164 |
| C16 | H40 | 1.092868 |
| C16 | H41 | 1.088379 |
| C16 | H39 | 1.093779 |
| C17 | C19 | 1.483146 |
| C17 | C23 | 1.483521 |
| C17 | C18 | 1.334292 |
| C18 | C24 | 1.483501 |
| C18 | C20 | 1.483115 |
| C19 | H43 | 1.092921 |
| C19 | H42 | 1.095191 |
| C19 | C21 | 1.529543 |
| C20 | H44 | 1.095012 |
| C20 | H45 | 1.092508 |
| C20 | C22 | 1.530070 |
| C21 | H47 | 1.093896 |
| C21 | C22 | 1.528060 |
| C21 | H46 | 1.090926 |
| C22 | H48 | 1.091045 |
| C22 | H49 | 1.093928 |
Solvation input
| CPCM Dielectric | -0.03043318Eh |
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 | -1094.87490458 | Eh |
| Nuclear Repulsion | 2200.58482029 | Eh |
| Electronic Energy | -3295.45972487 | Eh |
| One Electron Energy | -5863.11537570 | Eh |
| Two Electron Energy | 2567.65565083 | Eh |
| Potential Energy | -2184.92365266 | Eh |
| Kinetic Energy | 1090.04874809 | Eh |
| Virial Ratio | 2.00442747 | |
| Dispersion correction | -0.027176181 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.85013 | -4.51627 | -1.66613 |
| y | 14.86085 | -13.63038 | 1.23047 |
| z | 11.57167 | -9.89448 | 1.67719 |
| μ [Debye] | 6.77427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87490458 | Eh |
| Final Single Point Energy | -1094.90208076 | |
| CPCM Dielectric | -0.03043318 | Eh |
| Nuclear Repulsion | 2200.58482029 | Eh |
| Dispersion correction | -0.027176181 | Eh |
Report data
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