GENERAL INFO
| Title: | Tetramethrin_RS_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406635 |
| 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 | 1.327373 |
| O1 | C14 | 1.425583 |
| O2 | C12 | 1.211505 |
| O3 | C23 | 1.203583 |
| O4 | C24 | 1.203912 |
| N5 | C23 | 1.391205 |
| N5 | C14 | 1.419902 |
| N5 | C24 | 1.390113 |
| C6 | C7 | 1.490059 |
| C6 | C8 | 1.520493 |
| C6 | C9 | 1.511461 |
| C6 | C10 | 1.509740 |
| C7 | H25 | 1.087689 |
| C7 | C11 | 1.485734 |
| C7 | C8 | 1.528514 |
| C8 | H26 | 1.083996 |
| C8 | C12 | 1.472318 |
| C9 | H29 | 1.091940 |
| C9 | H27 | 1.090956 |
| C9 | H28 | 1.092162 |
| C10 | H32 | 1.086102 |
| C10 | H31 | 1.092205 |
| C10 | H30 | 1.091704 |
| C11 | C13 | 1.335114 |
| C11 | H33 | 1.086668 |
| C13 | C15 | 1.497800 |
| C13 | C16 | 1.497058 |
| C14 | H35 | 1.089882 |
| C14 | H34 | 1.089929 |
| C15 | H38 | 1.093652 |
| C15 | H36 | 1.092598 |
| C15 | H37 | 1.090025 |
| C16 | H40 | 1.093570 |
| C16 | H41 | 1.088785 |
| C16 | H39 | 1.093250 |
| C17 | C19 | 1.482838 |
| C17 | C23 | 1.482617 |
| C17 | C18 | 1.334016 |
| C18 | C24 | 1.484159 |
| C18 | C20 | 1.482894 |
| C19 | C21 | 1.529864 |
| C19 | H42 | 1.092679 |
| C19 | H43 | 1.094965 |
| C20 | H44 | 1.092807 |
| C20 | C22 | 1.530118 |
| C20 | H45 | 1.094873 |
| C21 | C22 | 1.528200 |
| C21 | H47 | 1.091083 |
| C21 | H46 | 1.093842 |
| C22 | H48 | 1.093868 |
| C22 | H49 | 1.090951 |
Solvation input
| CPCM Dielectric | -0.03063983Eh |
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 | -1094.87496565 | Eh |
| Nuclear Repulsion | 2187.60384486 | Eh |
| Electronic Energy | -3282.47881051 | Eh |
| One Electron Energy | -5837.23702421 | Eh |
| Two Electron Energy | 2554.75821370 | Eh |
| Potential Energy | -2184.91798319 | Eh |
| Kinetic Energy | 1090.04301753 | Eh |
| Virial Ratio | 2.00443280 | |
| Dispersion correction | -0.026463419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.50406 | -5.15954 | -1.65548 |
| y | 13.78225 | -12.69560 | 1.08665 |
| z | 12.17901 | -10.46690 | 1.71210 |
| μ [Debye] | 6.65384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87496565 | Eh |
| Final Single Point Energy | -1094.90142907 | |
| CPCM Dielectric | -0.03063983 | Eh |
| Nuclear Repulsion | 2187.60384486 | Eh |
| Dispersion correction | -0.026463419 | Eh |
Report data
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