GENERAL INFO
| Title: | Tetramethrin_RS_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443799 |
| 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 | 1.423667 |
| O1 | C12 | 1.342142 |
| O2 | C12 | 1.206708 |
| O3 | C23 | 1.203578 |
| O4 | C24 | 1.204281 |
| N5 | C24 | 1.389217 |
| N5 | C14 | 1.422505 |
| N5 | C23 | 1.390073 |
| C6 | C9 | 1.511456 |
| C6 | C8 | 1.519997 |
| C6 | C10 | 1.508365 |
| C6 | C7 | 1.487593 |
| C7 | C11 | 1.483179 |
| C7 | H25 | 1.086924 |
| C7 | C8 | 1.534688 |
| C8 | H26 | 1.083772 |
| C8 | C12 | 1.470106 |
| C9 | H28 | 1.092066 |
| C9 | H29 | 1.091948 |
| C9 | H27 | 1.090822 |
| C10 | H32 | 1.091716 |
| C10 | H31 | 1.086019 |
| C10 | H30 | 1.092049 |
| C11 | H33 | 1.085894 |
| C11 | C13 | 1.335579 |
| C13 | C15 | 1.497729 |
| C13 | C16 | 1.497265 |
| C14 | H35 | 1.089061 |
| C14 | H34 | 1.088319 |
| C15 | H37 | 1.093454 |
| C15 | H36 | 1.090029 |
| C15 | H38 | 1.093674 |
| C16 | H40 | 1.093297 |
| C16 | H41 | 1.089400 |
| C16 | H39 | 1.094014 |
| C17 | C23 | 1.485258 |
| C17 | C19 | 1.483747 |
| C17 | C18 | 1.334141 |
| C18 | C24 | 1.482852 |
| C18 | C20 | 1.483130 |
| C19 | H42 | 1.094983 |
| C19 | H43 | 1.092730 |
| C19 | C21 | 1.530113 |
| C20 | H45 | 1.092894 |
| C20 | H44 | 1.095031 |
| C20 | C22 | 1.529999 |
| C21 | C22 | 1.528148 |
| C21 | H46 | 1.090824 |
| C21 | H47 | 1.093912 |
| C22 | H49 | 1.093898 |
| C22 | H48 | 1.090887 |
Solvation input
| CPCM Dielectric | -0.03069540Eh |
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 | -1094.87663356 | Eh |
| Nuclear Repulsion | 2108.35502175 | Eh |
| Electronic Energy | -3203.23165531 | Eh |
| One Electron Energy | -5679.38046281 | Eh |
| Two Electron Energy | 2476.14880750 | Eh |
| Potential Energy | -2184.91016765 | Eh |
| Kinetic Energy | 1090.03353410 | Eh |
| Virial Ratio | 2.00444307 | |
| Dispersion correction | -0.023631029 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.14939 | -11.72690 | -1.57751 |
| y | 16.08538 | -14.94832 | 1.13706 |
| z | 1.98777 | -3.04626 | -1.05849 |
| μ [Debye] | 5.62757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87663356 | Eh |
| Final Single Point Energy | -1094.90026459 | |
| CPCM Dielectric | -0.0306954 | Eh |
| Nuclear Repulsion | 2108.35502175 | Eh |
| Dispersion correction | -0.023631029 | Eh |
Report data
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