GENERAL INFO
| Title: | Tetramethrin_RR_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414884 |
| 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 | 1.340617 |
| O1 | C14 | 1.420001 |
| O2 | C12 | 1.206396 |
| O3 | C23 | 1.202661 |
| O4 | C24 | 1.204356 |
| N5 | C24 | 1.389488 |
| N5 | C14 | 1.427816 |
| N5 | C23 | 1.392015 |
| C6 | C7 | 1.495971 |
| C6 | C9 | 1.509340 |
| C6 | C10 | 1.510881 |
| C6 | C8 | 1.518092 |
| C7 | C8 | 1.526232 |
| C7 | H25 | 1.084496 |
| C7 | C11 | 1.473354 |
| C8 | C12 | 1.471576 |
| C8 | H26 | 1.084139 |
| C9 | H29 | 1.092099 |
| C9 | H27 | 1.087102 |
| C9 | H28 | 1.092022 |
| C10 | H32 | 1.092000 |
| C10 | H31 | 1.091744 |
| C10 | H30 | 1.089070 |
| C11 | H33 | 1.085883 |
| C11 | C13 | 1.337628 |
| C13 | C16 | 1.498163 |
| C13 | C15 | 1.499738 |
| C14 | H35 | 1.089799 |
| C14 | H34 | 1.087566 |
| C15 | H36 | 1.093468 |
| C15 | H37 | 1.093483 |
| C15 | H38 | 1.090070 |
| C16 | H40 | 1.092890 |
| C16 | H41 | 1.087802 |
| C16 | H39 | 1.092914 |
| C17 | C23 | 1.485054 |
| C17 | C19 | 1.483072 |
| C17 | C18 | 1.333184 |
| C18 | C20 | 1.483163 |
| C18 | C24 | 1.483593 |
| C19 | C21 | 1.529840 |
| C19 | H42 | 1.094787 |
| C19 | H43 | 1.092614 |
| C20 | C22 | 1.530016 |
| C20 | H44 | 1.094611 |
| C20 | H45 | 1.092720 |
| C21 | C22 | 1.528045 |
| C21 | H47 | 1.093736 |
| C21 | H46 | 1.090915 |
| C22 | H48 | 1.090824 |
| C22 | H49 | 1.093793 |
Solvation input
| CPCM Dielectric | -0.03320268Eh |
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 | -1094.88004038 | Eh |
| Nuclear Repulsion | 2106.04099466 | Eh |
| Electronic Energy | -3200.92103505 | Eh |
| One Electron Energy | -5674.72255610 | Eh |
| Two Electron Energy | 2473.80152105 | Eh |
| Potential Energy | -2184.92161868 | Eh |
| Kinetic Energy | 1090.04157830 | Eh |
| Virial Ratio | 2.00443879 | |
| Dispersion correction | -0.022535284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.24089 | 18.57808 | 0.33719 |
| y | -17.97083 | 16.65859 | -1.31224 |
| z | -8.77384 | 8.90785 | 0.13400 |
| μ [Debye] | 3.46060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88004038 | Eh |
| Final Single Point Energy | -1094.90257567 | |
| CPCM Dielectric | -0.03320268 | Eh |
| Nuclear Repulsion | 2106.04099466 | Eh |
| Dispersion correction | -0.022535284 | Eh |
Report data
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