GENERAL INFO
| Title: | Tetramethrin_RR_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444034 |
| 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 | 1.340525 |
| O1 | C14 | 1.419487 |
| O2 | C12 | 1.206365 |
| O3 | C23 | 1.202889 |
| O4 | C24 | 1.204620 |
| N5 | C24 | 1.388572 |
| N5 | C14 | 1.427756 |
| N5 | C23 | 1.392026 |
| C6 | C7 | 1.497093 |
| C6 | C9 | 1.509010 |
| C6 | C10 | 1.510244 |
| C6 | C8 | 1.519148 |
| C7 | C8 | 1.521807 |
| C7 | H25 | 1.084556 |
| C7 | C11 | 1.474366 |
| C8 | C12 | 1.472113 |
| C8 | H26 | 1.084367 |
| C9 | H28 | 1.092232 |
| C9 | H29 | 1.087282 |
| C9 | H27 | 1.091970 |
| C10 | H32 | 1.092051 |
| C10 | H31 | 1.091841 |
| C10 | H30 | 1.089292 |
| C11 | H33 | 1.086084 |
| C11 | C13 | 1.337516 |
| C13 | C16 | 1.498074 |
| C13 | C15 | 1.499555 |
| C14 | H35 | 1.089938 |
| C14 | H34 | 1.087567 |
| C15 | H36 | 1.093497 |
| C15 | H38 | 1.090097 |
| C15 | H37 | 1.093499 |
| C16 | H40 | 1.088181 |
| C16 | H39 | 1.093395 |
| C16 | H41 | 1.093127 |
| C17 | C23 | 1.484767 |
| C17 | C19 | 1.483135 |
| C17 | C18 | 1.333306 |
| C18 | C20 | 1.483281 |
| C18 | C24 | 1.483770 |
| C19 | C21 | 1.529905 |
| C19 | H42 | 1.094942 |
| C19 | H43 | 1.092788 |
| C20 | C22 | 1.529793 |
| C20 | H44 | 1.094870 |
| C20 | H45 | 1.092800 |
| C21 | C22 | 1.528145 |
| C21 | H47 | 1.093868 |
| C21 | H46 | 1.091004 |
| C22 | H48 | 1.090965 |
| C22 | H49 | 1.093960 |
Solvation input
| CPCM Dielectric | -0.03307810Eh |
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 | -1094.88024009 | Eh |
| Nuclear Repulsion | 2097.68860049 | Eh |
| Electronic Energy | -3192.56884058 | Eh |
| One Electron Energy | -5658.04932633 | Eh |
| Two Electron Energy | 2465.48048575 | Eh |
| Potential Energy | -2184.92009414 | Eh |
| Kinetic Energy | 1090.03985404 | Eh |
| Virial Ratio | 2.00444056 | |
| Dispersion correction | -0.022474159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.21093 | 19.54275 | 0.33182 |
| y | -17.42539 | 16.22893 | -1.19646 |
| z | -8.72941 | 8.87246 | 0.14305 |
| μ [Debye] | 3.17683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88024009 | Eh |
| Final Single Point Energy | -1094.90271425 | |
| CPCM Dielectric | -0.0330781 | Eh |
| Nuclear Repulsion | 2097.68860049 | Eh |
| Dispersion correction | -0.022474159 | Eh |
Report data
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