GENERAL INFO
| Title: | Tetramethrin_RR_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403976 |
| 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 | 1.426870 |
| O1 | C12 | 1.334117 |
| O2 | C12 | 1.208588 |
| O3 | C23 | 1.203572 |
| O4 | C24 | 1.203594 |
| N5 | C24 | 1.390519 |
| N5 | C14 | 1.419205 |
| N5 | C23 | 1.391092 |
| C6 | C9 | 1.508161 |
| C6 | C8 | 1.521680 |
| C6 | C7 | 1.497314 |
| C6 | C10 | 1.508803 |
| C7 | H25 | 1.086565 |
| C7 | C8 | 1.510746 |
| C7 | C11 | 1.484801 |
| C8 | H26 | 1.084996 |
| C8 | C12 | 1.472818 |
| C9 | H27 | 1.087638 |
| C9 | H28 | 1.092165 |
| C9 | H29 | 1.092180 |
| C10 | H32 | 1.089782 |
| C10 | H31 | 1.092447 |
| C10 | H30 | 1.091940 |
| C11 | H33 | 1.086465 |
| C11 | C13 | 1.335420 |
| C13 | C16 | 1.497368 |
| C13 | C15 | 1.498084 |
| C14 | H35 | 1.089545 |
| C14 | H34 | 1.090068 |
| C15 | H37 | 1.093464 |
| C15 | H36 | 1.093347 |
| C15 | H38 | 1.090176 |
| C16 | H41 | 1.089093 |
| C16 | H39 | 1.093434 |
| C16 | H40 | 1.093396 |
| C17 | C18 | 1.333806 |
| C17 | C19 | 1.483173 |
| C17 | C23 | 1.482955 |
| C18 | C24 | 1.484009 |
| C18 | C20 | 1.482760 |
| C19 | C21 | 1.529637 |
| C19 | H43 | 1.092622 |
| C19 | H42 | 1.095008 |
| C20 | H45 | 1.092738 |
| C20 | C22 | 1.530328 |
| C20 | H44 | 1.094979 |
| C21 | C22 | 1.528329 |
| C21 | H47 | 1.093866 |
| C21 | H46 | 1.090946 |
| C22 | H49 | 1.093744 |
| C22 | H48 | 1.090956 |
Solvation input
| CPCM Dielectric | -0.03009848Eh |
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 | -1094.88050715 | Eh |
| Nuclear Repulsion | 2029.28585782 | Eh |
| Electronic Energy | -3124.16636497 | Eh |
| One Electron Energy | -5520.60878814 | Eh |
| Two Electron Energy | 2396.44242317 | Eh |
| Potential Energy | -2184.92547682 | Eh |
| Kinetic Energy | 1090.04496967 | Eh |
| Virial Ratio | 2.00443609 | |
| Dispersion correction | -0.022091133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.83250 | 23.97563 | 1.14314 |
| y | -14.79703 | 13.20951 | -1.58751 |
| z | 1.60939 | -1.02413 | 0.58525 |
| μ [Debye] | 5.19018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88050715 | Eh |
| Final Single Point Energy | -1094.90259828 | |
| CPCM Dielectric | -0.03009848 | Eh |
| Nuclear Repulsion | 2029.28585782 | Eh |
| Dispersion correction | -0.022091133 | Eh |
Report data
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