GENERAL INFO
| Title: | Tetramethrin_RS_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406622 |
| 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 | 1.344171 |
| O1 | C14 | 1.419996 |
| O2 | C12 | 1.205374 |
| O3 | C23 | 1.204793 |
| O4 | C24 | 1.202472 |
| N5 | C14 | 1.428773 |
| N5 | C23 | 1.389093 |
| N5 | C24 | 1.391957 |
| C6 | C10 | 1.509033 |
| C6 | C9 | 1.510907 |
| C6 | C8 | 1.517135 |
| C6 | C7 | 1.488682 |
| C7 | C11 | 1.483458 |
| C7 | H25 | 1.086899 |
| C7 | C8 | 1.534939 |
| C8 | C12 | 1.468361 |
| C8 | H26 | 1.083566 |
| C9 | H29 | 1.091576 |
| C9 | H27 | 1.090994 |
| C9 | H28 | 1.091800 |
| C10 | H32 | 1.092381 |
| C10 | H31 | 1.091804 |
| C10 | H30 | 1.085907 |
| C11 | H33 | 1.085851 |
| C11 | C13 | 1.335588 |
| C13 | C15 | 1.497308 |
| C13 | C16 | 1.496624 |
| C14 | H35 | 1.087986 |
| C14 | H34 | 1.090058 |
| C15 | H36 | 1.089941 |
| C15 | H37 | 1.093121 |
| C15 | H38 | 1.094024 |
| C16 | H39 | 1.088681 |
| C16 | H41 | 1.094028 |
| C16 | H40 | 1.092112 |
| C17 | C23 | 1.484358 |
| C17 | C18 | 1.333392 |
| C17 | C19 | 1.483406 |
| C18 | C24 | 1.484089 |
| C18 | C20 | 1.482350 |
| C19 | C21 | 1.529458 |
| C19 | H42 | 1.092823 |
| C19 | H43 | 1.095224 |
| C20 | H45 | 1.095360 |
| C20 | H44 | 1.092768 |
| C20 | C22 | 1.530051 |
| C21 | H46 | 1.094437 |
| C21 | C22 | 1.528431 |
| C21 | H47 | 1.090975 |
| C22 | H49 | 1.091232 |
| C22 | H48 | 1.094196 |
Solvation input
| CPCM Dielectric | -0.03405340Eh |
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 | -1094.87538859 | Eh |
| Nuclear Repulsion | 2234.45677058 | Eh |
| Electronic Energy | -3329.33215917 | Eh |
| One Electron Energy | -5931.55667573 | Eh |
| Two Electron Energy | 2602.22451655 | Eh |
| Potential Energy | -2184.92361377 | Eh |
| Kinetic Energy | 1090.04822519 | Eh |
| Virial Ratio | 2.00442839 | |
| Dispersion correction | -0.028539313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.80096 | -7.42793 | -0.62697 |
| y | 20.08719 | -18.76882 | 1.31836 |
| z | 6.04062 | -6.54005 | -0.49942 |
| μ [Debye] | 3.92179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87538859 | Eh |
| Final Single Point Energy | -1094.9039279 | |
| CPCM Dielectric | -0.0340534 | Eh |
| Nuclear Repulsion | 2234.45677058 | Eh |
| Dispersion correction | -0.028539313 | Eh |
Report data
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