GENERAL INFO
| Title: | Tetramethrin_RS_CONF299_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464518 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.328492 |
| O1 | C14 | 1.426880 |
| O2 | C12 | 1.210072 |
| O3 | C23 | 1.203150 |
| O4 | C24 | 1.204182 |
| N5 | C14 | 1.419433 |
| N5 | C23 | 1.391761 |
| N5 | C24 | 1.390592 |
| C6 | C8 | 1.514347 |
| C6 | C10 | 1.510379 |
| C6 | C9 | 1.511841 |
| C6 | C7 | 1.499670 |
| C7 | H25 | 1.084485 |
| C7 | C11 | 1.476453 |
| C7 | C8 | 1.533183 |
| C8 | H26 | 1.084050 |
| C8 | C12 | 1.475172 |
| C9 | H27 | 1.090926 |
| C9 | H29 | 1.092225 |
| C9 | H28 | 1.091972 |
| C10 | H31 | 1.091980 |
| C10 | H32 | 1.086074 |
| C10 | H30 | 1.091428 |
| C11 | C13 | 1.337759 |
| C11 | H33 | 1.082986 |
| C13 | C15 | 1.499969 |
| C13 | C16 | 1.498032 |
| C14 | H35 | 1.089621 |
| C14 | H34 | 1.089590 |
| C15 | H37 | 1.093498 |
| C15 | H38 | 1.090307 |
| C15 | H36 | 1.093400 |
| C16 | H40 | 1.092327 |
| C16 | H41 | 1.087543 |
| C16 | H39 | 1.092684 |
| C17 | C19 | 1.483518 |
| C17 | C23 | 1.484010 |
| C17 | C18 | 1.334154 |
| C18 | C24 | 1.483101 |
| C18 | C20 | 1.483171 |
| C19 | C21 | 1.529999 |
| C19 | H42 | 1.092560 |
| C19 | H43 | 1.094833 |
| C20 | H44 | 1.092637 |
| C20 | C22 | 1.530066 |
| C20 | H45 | 1.094749 |
| C21 | C22 | 1.528279 |
| C21 | H47 | 1.090920 |
| C21 | H46 | 1.093743 |
| C22 | H48 | 1.093740 |
| C22 | H49 | 1.090868 |
Solvation input
| CPCM Dielectric | -0.03129940Eh |
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 | -1094.87552183 | Eh |
| Nuclear Repulsion | 2146.69222873 | Eh |
| Electronic Energy | -3241.56775055 | Eh |
| One Electron Energy | -5755.09575177 | Eh |
| Two Electron Energy | 2513.52800122 | Eh |
| Potential Energy | -2184.91259665 | Eh |
| Kinetic Energy | 1090.03707482 | Eh |
| Virial Ratio | 2.00443879 | |
| Dispersion correction | -0.024591717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.42993 | -7.01858 | -1.58864 |
| y | 19.69918 | -18.29754 | 1.40164 |
| z | 14.94019 | -13.16111 | 1.77908 |
| μ [Debye] | 7.03188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87552183 | Eh |
| Final Single Point Energy | -1094.90011354 | |
| CPCM Dielectric | -0.0312994 | Eh |
| Nuclear Repulsion | 2146.69222873 | Eh |
| Dispersion correction | -0.024591717 | Eh |
Report data
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