GENERAL INFO
| Title: | Tetramethrin_RS_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403717 |
| 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 | 1.424281 |
| O1 | C12 | 1.327309 |
| O2 | C12 | 1.210900 |
| O3 | C23 | 1.203744 |
| O4 | C24 | 1.204002 |
| N5 | C14 | 1.420616 |
| N5 | C24 | 1.390722 |
| N5 | C23 | 1.391071 |
| C6 | C9 | 1.510412 |
| C6 | C10 | 1.509109 |
| C6 | C8 | 1.522639 |
| C6 | C7 | 1.490798 |
| C7 | H25 | 1.087667 |
| C7 | C11 | 1.486007 |
| C7 | C8 | 1.524976 |
| C8 | H26 | 1.084316 |
| C8 | C12 | 1.473416 |
| C9 | H27 | 1.091956 |
| C9 | H29 | 1.092171 |
| C9 | H28 | 1.090896 |
| C10 | H31 | 1.092118 |
| C10 | H30 | 1.091935 |
| C10 | H32 | 1.087187 |
| C11 | H33 | 1.086499 |
| C11 | C13 | 1.334537 |
| C13 | C16 | 1.496841 |
| C13 | C15 | 1.498479 |
| C14 | H34 | 1.089950 |
| C14 | H35 | 1.089261 |
| C15 | H36 | 1.093263 |
| C15 | H38 | 1.093631 |
| C15 | H37 | 1.090350 |
| C16 | H39 | 1.093209 |
| C16 | H40 | 1.088847 |
| C16 | H41 | 1.094048 |
| C17 | C19 | 1.483162 |
| C17 | C23 | 1.483385 |
| C17 | C18 | 1.334038 |
| C18 | C24 | 1.483519 |
| C18 | C20 | 1.482676 |
| C19 | C21 | 1.529934 |
| C19 | H42 | 1.092679 |
| C19 | H43 | 1.095079 |
| C20 | H44 | 1.092671 |
| C20 | C22 | 1.529567 |
| C20 | H45 | 1.095066 |
| C21 | C22 | 1.527974 |
| C21 | H47 | 1.090942 |
| C21 | H46 | 1.093943 |
| C22 | H49 | 1.090893 |
| C22 | H48 | 1.094165 |
Solvation input
| CPCM Dielectric | -0.03087571Eh |
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 | -1094.87420782 | Eh |
| Nuclear Repulsion | 2219.73463858 | Eh |
| Electronic Energy | -3314.60884640 | Eh |
| One Electron Energy | -5901.25261104 | Eh |
| Two Electron Energy | 2586.64376464 | Eh |
| Potential Energy | -2184.91803717 | Eh |
| Kinetic Energy | 1090.04382935 | Eh |
| Virial Ratio | 2.00443136 | |
| Dispersion correction | -0.028518343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.59928 | -4.23943 | -1.64015 |
| y | 18.88781 | -17.05491 | 1.83290 |
| z | 6.29151 | -5.23853 | 1.05299 |
| μ [Debye] | 6.80062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87420782 | Eh |
| Final Single Point Energy | -1094.90272616 | |
| CPCM Dielectric | -0.03087571 | Eh |
| Nuclear Repulsion | 2219.73463858 | Eh |
| Dispersion correction | -0.028518343 | Eh |
Report data
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