GENERAL INFO
| Title: | Tetramethrin_RR_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406833 |
| 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 | 1.341601 |
| O1 | C14 | 1.421509 |
| O2 | C12 | 1.205349 |
| O3 | C23 | 1.204551 |
| O4 | C24 | 1.203501 |
| N5 | C14 | 1.425308 |
| N5 | C23 | 1.389709 |
| N5 | C24 | 1.390398 |
| C6 | C8 | 1.523394 |
| C6 | C9 | 1.508501 |
| C6 | C7 | 1.501069 |
| C6 | C10 | 1.508613 |
| C7 | C8 | 1.506312 |
| C7 | H25 | 1.086191 |
| C7 | C11 | 1.483767 |
| C8 | C12 | 1.473512 |
| C8 | H26 | 1.085178 |
| C9 | H28 | 1.092035 |
| C9 | H27 | 1.088103 |
| C9 | H29 | 1.092083 |
| C10 | H32 | 1.089425 |
| C10 | H30 | 1.091811 |
| C10 | H31 | 1.092178 |
| C11 | H33 | 1.086502 |
| C11 | C13 | 1.335730 |
| C13 | C16 | 1.497821 |
| C13 | C15 | 1.498368 |
| C14 | H35 | 1.087943 |
| C14 | H34 | 1.087810 |
| C15 | H38 | 1.090135 |
| C15 | H37 | 1.093403 |
| C15 | H36 | 1.093348 |
| C16 | H40 | 1.093343 |
| C16 | H41 | 1.093349 |
| C16 | H39 | 1.088809 |
| C17 | C19 | 1.483372 |
| C17 | C23 | 1.484569 |
| C17 | C18 | 1.333866 |
| C18 | C20 | 1.483282 |
| C18 | C24 | 1.483876 |
| C19 | H42 | 1.095000 |
| C19 | H43 | 1.092879 |
| C19 | C21 | 1.530099 |
| C20 | H44 | 1.094973 |
| C20 | H45 | 1.092873 |
| C20 | C22 | 1.529583 |
| C21 | C22 | 1.528995 |
| C21 | H47 | 1.093825 |
| C21 | H46 | 1.090809 |
| C22 | H48 | 1.090861 |
| C22 | H49 | 1.093972 |
Solvation input
| CPCM Dielectric | -0.03121476Eh |
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 | -1094.87924706 | Eh |
| Nuclear Repulsion | 2072.26861463 | Eh |
| Electronic Energy | -3167.14786169 | Eh |
| One Electron Energy | -5606.87904488 | Eh |
| Two Electron Energy | 2439.73118319 | Eh |
| Potential Energy | -2184.91927434 | Eh |
| Kinetic Energy | 1090.04002727 | Eh |
| Virial Ratio | 2.00443949 | |
| Dispersion correction | -0.023241941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.64849 | 21.67881 | 1.03033 |
| y | 0.42297 | 0.52982 | 0.95278 |
| z | -19.44054 | 17.85703 | -1.58351 |
| μ [Debye] | 5.37809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87924706 | Eh |
| Final Single Point Energy | -1094.902489 | |
| CPCM Dielectric | -0.03121476 | Eh |
| Nuclear Repulsion | 2072.26861463 | Eh |
| Dispersion correction | -0.023241941 | Eh |
Report data
This HTML file
