GENERAL INFO
| Title: | Tetramethrin_RS_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443829 |
| 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 | 1.420330 |
| O1 | C12 | 1.334787 |
| O2 | C12 | 1.208402 |
| O3 | C23 | 1.204203 |
| O4 | C24 | 1.203927 |
| N5 | C14 | 1.424536 |
| N5 | C23 | 1.390457 |
| N5 | C24 | 1.390507 |
| C6 | C9 | 1.512012 |
| C6 | C10 | 1.509872 |
| C6 | C8 | 1.519472 |
| C6 | C7 | 1.490065 |
| C7 | H25 | 1.086727 |
| C7 | C11 | 1.483169 |
| C7 | C8 | 1.533133 |
| C8 | C12 | 1.470718 |
| C8 | H26 | 1.083764 |
| C9 | H28 | 1.092090 |
| C9 | H27 | 1.090957 |
| C9 | H29 | 1.091970 |
| C10 | H30 | 1.085871 |
| C10 | H32 | 1.092099 |
| C10 | H31 | 1.091820 |
| C11 | C13 | 1.336118 |
| C11 | H33 | 1.085951 |
| C13 | C16 | 1.497569 |
| C13 | C15 | 1.498461 |
| C14 | H35 | 1.087569 |
| C14 | H34 | 1.088083 |
| C15 | H36 | 1.090447 |
| C15 | H37 | 1.094080 |
| C15 | H38 | 1.092366 |
| C16 | H40 | 1.088878 |
| C16 | H39 | 1.092802 |
| C16 | H41 | 1.094059 |
| C17 | C18 | 1.333686 |
| C17 | C23 | 1.483786 |
| C17 | C19 | 1.482812 |
| C18 | C24 | 1.483664 |
| C18 | C20 | 1.482995 |
| C19 | H43 | 1.092592 |
| C19 | H42 | 1.095587 |
| C19 | C21 | 1.529512 |
| C20 | H45 | 1.093172 |
| C20 | H44 | 1.095033 |
| C20 | C22 | 1.530073 |
| C21 | C22 | 1.527940 |
| C21 | H46 | 1.091114 |
| C21 | H47 | 1.094036 |
| C22 | H49 | 1.094197 |
| C22 | H48 | 1.091010 |
Solvation input
| CPCM Dielectric | -0.03388439Eh |
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 | -1094.87302614 | Eh |
| Nuclear Repulsion | 2233.41538268 | Eh |
| Electronic Energy | -3328.28840882 | Eh |
| One Electron Energy | -5928.80878401 | Eh |
| Two Electron Energy | 2600.52037518 | Eh |
| Potential Energy | -2184.91709480 | Eh |
| Kinetic Energy | 1090.04406866 | Eh |
| Virial Ratio | 2.00443006 | |
| Dispersion correction | -0.029121456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.22670 | -4.57208 | -1.34538 |
| y | 18.10231 | -16.65690 | 1.44541 |
| z | 8.67172 | -7.38714 | 1.28459 |
| μ [Debye] | 5.98777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87302614 | Eh |
| Final Single Point Energy | -1094.9021476 | |
| CPCM Dielectric | -0.03388439 | Eh |
| Nuclear Repulsion | 2233.41538268 | Eh |
| Dispersion correction | -0.029121456 | Eh |
Report data
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