GENERAL INFO
| Title: | Tetramethrin_RR_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444053 |
| 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 | 1.418798 |
| O1 | C12 | 1.341830 |
| O2 | C12 | 1.207227 |
| O3 | C23 | 1.202626 |
| O4 | C24 | 1.204745 |
| N5 | C24 | 1.389171 |
| N5 | C23 | 1.391892 |
| N5 | C14 | 1.429592 |
| C6 | C10 | 1.510359 |
| C6 | C8 | 1.518979 |
| C6 | C9 | 1.509087 |
| C6 | C7 | 1.487161 |
| C7 | H25 | 1.087408 |
| C7 | C11 | 1.483806 |
| C7 | C8 | 1.527374 |
| C8 | H26 | 1.083786 |
| C8 | C12 | 1.468479 |
| C9 | H28 | 1.091876 |
| C9 | H29 | 1.087218 |
| C9 | H27 | 1.092018 |
| C10 | H31 | 1.090197 |
| C10 | H32 | 1.091730 |
| C10 | H30 | 1.091974 |
| C11 | C13 | 1.336194 |
| C11 | H33 | 1.086321 |
| C13 | C16 | 1.498818 |
| C13 | C15 | 1.497697 |
| C14 | H34 | 1.087547 |
| C14 | H35 | 1.090071 |
| C15 | H38 | 1.093419 |
| C15 | H36 | 1.090006 |
| C15 | H37 | 1.093286 |
| C16 | H39 | 1.092891 |
| C16 | H41 | 1.093633 |
| C16 | H40 | 1.089107 |
| C17 | C23 | 1.484159 |
| C17 | C19 | 1.482596 |
| C17 | C18 | 1.333169 |
| C18 | C24 | 1.483571 |
| C18 | C20 | 1.483048 |
| C19 | C21 | 1.529866 |
| C19 | H42 | 1.092624 |
| C19 | H43 | 1.095034 |
| C20 | H44 | 1.092598 |
| C20 | H45 | 1.095368 |
| C20 | C22 | 1.529980 |
| C21 | C22 | 1.528594 |
| C21 | H46 | 1.093848 |
| C21 | H47 | 1.090953 |
| C22 | H48 | 1.093830 |
| C22 | H49 | 1.090914 |
Solvation input
| CPCM Dielectric | -0.03173793Eh |
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 | -1094.87774320 | Eh |
| Nuclear Repulsion | 2179.10089254 | Eh |
| Electronic Energy | -3273.97863574 | Eh |
| One Electron Energy | -5820.68700641 | Eh |
| Two Electron Energy | 2546.70837067 | Eh |
| Potential Energy | -2184.92536218 | Eh |
| Kinetic Energy | 1090.04761898 | Eh |
| Virial Ratio | 2.00443111 | |
| Dispersion correction | -0.025934963 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.58847 | 14.87811 | 0.28964 |
| y | -17.43716 | 15.85672 | -1.58045 |
| z | -8.61355 | 8.67225 | 0.05870 |
| μ [Debye] | 4.08680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8777432 | Eh |
| Final Single Point Energy | -1094.90367817 | |
| CPCM Dielectric | -0.03173793 | Eh |
| Nuclear Repulsion | 2179.10089254 | Eh |
| Dispersion correction | -0.025934963 | Eh |
Report data
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