GENERAL INFO
| Title: | Tetramethrin_RR_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404004 |
| 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 | 1.342551 |
| O1 | C14 | 1.420501 |
| O2 | C12 | 1.206499 |
| O3 | C23 | 1.205013 |
| O4 | C24 | 1.203842 |
| N5 | C24 | 1.389886 |
| N5 | C23 | 1.388765 |
| N5 | C14 | 1.425745 |
| C6 | C8 | 1.524118 |
| C6 | C9 | 1.509012 |
| C6 | C7 | 1.490254 |
| C6 | C10 | 1.509493 |
| C7 | C8 | 1.517472 |
| C7 | C11 | 1.484855 |
| C7 | H25 | 1.087144 |
| C8 | C12 | 1.470914 |
| C8 | H26 | 1.084263 |
| C9 | H28 | 1.087892 |
| C9 | H29 | 1.091836 |
| C9 | H27 | 1.091854 |
| C10 | H32 | 1.089998 |
| C10 | H30 | 1.091702 |
| C10 | H31 | 1.092195 |
| C11 | H33 | 1.086251 |
| C11 | C13 | 1.335628 |
| C13 | C16 | 1.497581 |
| C13 | C15 | 1.497888 |
| C14 | H35 | 1.088276 |
| C14 | H34 | 1.088134 |
| C15 | H36 | 1.093268 |
| C15 | H37 | 1.090086 |
| C15 | H38 | 1.093350 |
| C16 | H39 | 1.093226 |
| C16 | H41 | 1.089158 |
| C16 | H40 | 1.093848 |
| C17 | C19 | 1.482945 |
| C17 | C23 | 1.483872 |
| C17 | C18 | 1.333981 |
| C18 | C24 | 1.485334 |
| C18 | C20 | 1.483289 |
| C19 | H43 | 1.092756 |
| C19 | H42 | 1.094772 |
| C19 | C21 | 1.530452 |
| C20 | H44 | 1.094979 |
| C20 | H45 | 1.092785 |
| C20 | C22 | 1.530039 |
| C21 | H46 | 1.090900 |
| C21 | H47 | 1.093950 |
| C21 | C22 | 1.528676 |
| C22 | H49 | 1.093952 |
| C22 | H48 | 1.091006 |
Solvation input
| CPCM Dielectric | -0.03012842Eh |
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 | -1094.87845113 | Eh |
| Nuclear Repulsion | 2079.55972438 | Eh |
| Electronic Energy | -3174.43817551 | Eh |
| One Electron Energy | -5621.51831010 | Eh |
| Two Electron Energy | 2447.08013459 | Eh |
| Potential Energy | -2184.91295881 | Eh |
| Kinetic Energy | 1090.03450769 | Eh |
| Virial Ratio | 2.00444384 | |
| Dispersion correction | -0.023125428 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.17471 | 19.32101 | 1.14630 |
| y | 10.97131 | -9.86724 | 1.10407 |
| z | 6.42493 | -5.23436 | 1.19057 |
| μ [Debye] | 5.05199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87845113 | Eh |
| Final Single Point Energy | -1094.90157655 | |
| CPCM Dielectric | -0.03012842 | Eh |
| Nuclear Repulsion | 2079.55972438 | Eh |
| Dispersion correction | -0.023125428 | Eh |
Report data
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