GENERAL INFO
| Title: | Tetramethrin_RS_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403671 |
| 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 | 1.348166 |
| O1 | C14 | 1.419141 |
| O2 | C12 | 1.204218 |
| O3 | C23 | 1.203990 |
| O4 | C24 | 1.203744 |
| N5 | C14 | 1.428213 |
| N5 | C24 | 1.392053 |
| N5 | C23 | 1.391435 |
| C6 | C9 | 1.511899 |
| C6 | C8 | 1.514602 |
| C6 | C10 | 1.508930 |
| C6 | C7 | 1.488537 |
| C7 | H25 | 1.087177 |
| C7 | C11 | 1.481866 |
| C7 | C8 | 1.539444 |
| C8 | C12 | 1.469214 |
| C8 | H26 | 1.083633 |
| C9 | H27 | 1.090994 |
| C9 | H29 | 1.091779 |
| C9 | H28 | 1.091875 |
| C10 | H31 | 1.091899 |
| C10 | H30 | 1.091584 |
| C10 | H32 | 1.085501 |
| C11 | H33 | 1.085420 |
| C11 | C13 | 1.335823 |
| C13 | C16 | 1.502192 |
| C13 | C15 | 1.497134 |
| C14 | H34 | 1.087875 |
| C14 | H35 | 1.087319 |
| C15 | H37 | 1.093648 |
| C15 | H36 | 1.089975 |
| C15 | H38 | 1.093120 |
| C16 | H41 | 1.092961 |
| C16 | H39 | 1.089973 |
| C16 | H40 | 1.089780 |
| C17 | C23 | 1.483165 |
| C17 | C19 | 1.483130 |
| C17 | C18 | 1.333478 |
| C18 | C24 | 1.483620 |
| C18 | C20 | 1.482981 |
| C19 | H43 | 1.094925 |
| C19 | C21 | 1.529785 |
| C19 | H42 | 1.092727 |
| C20 | H44 | 1.092617 |
| C20 | H45 | 1.095358 |
| C20 | C22 | 1.529676 |
| C21 | H46 | 1.093904 |
| C21 | H47 | 1.090946 |
| C21 | C22 | 1.528358 |
| C22 | H48 | 1.093826 |
| C22 | H49 | 1.090968 |
Solvation input
| CPCM Dielectric | -0.03477310Eh |
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 | -1094.87506384 | Eh |
| Nuclear Repulsion | 2200.71917743 | Eh |
| Electronic Energy | -3295.59424127 | Eh |
| One Electron Energy | -5864.05368330 | Eh |
| Two Electron Energy | 2568.45944203 | Eh |
| Potential Energy | -2184.91628073 | Eh |
| Kinetic Energy | 1090.04121689 | Eh |
| Virial Ratio | 2.00443455 | |
| Dispersion correction | -0.027571486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.49365 | -7.74201 | -1.24837 |
| y | 19.27476 | -17.72205 | 1.55271 |
| z | 5.05174 | -5.83189 | -0.78015 |
| μ [Debye] | 5.43846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87506384 | Eh |
| Final Single Point Energy | -1094.90263533 | |
| CPCM Dielectric | -0.0347731 | Eh |
| Nuclear Repulsion | 2200.71917743 | Eh |
| Dispersion correction | -0.027571486 | Eh |
Report data
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