GENERAL INFO
| Title: | Tetramethrin_RR_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444043 |
| 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 | C14 | 1.421920 |
| O1 | C12 | 1.341141 |
| O2 | C12 | 1.205848 |
| O3 | C23 | 1.204632 |
| O4 | C24 | 1.203499 |
| N5 | C23 | 1.388754 |
| N5 | C14 | 1.425548 |
| N5 | C24 | 1.390000 |
| C6 | C9 | 1.509635 |
| C6 | C10 | 1.509684 |
| C6 | C7 | 1.498999 |
| C6 | C8 | 1.520962 |
| C7 | C11 | 1.474393 |
| C7 | C8 | 1.516593 |
| C7 | H25 | 1.085299 |
| C8 | H26 | 1.084592 |
| C8 | C12 | 1.472448 |
| C9 | H27 | 1.092231 |
| C9 | H28 | 1.087517 |
| C9 | H29 | 1.091842 |
| C10 | H31 | 1.091819 |
| C10 | H30 | 1.089237 |
| C10 | H32 | 1.092162 |
| C11 | C13 | 1.336356 |
| C11 | H33 | 1.085791 |
| C13 | C15 | 1.498053 |
| C13 | C16 | 1.506120 |
| C14 | H34 | 1.088061 |
| C14 | H35 | 1.088188 |
| C15 | H36 | 1.093618 |
| C15 | H37 | 1.093567 |
| C15 | H38 | 1.090246 |
| C16 | H40 | 1.091121 |
| C16 | H39 | 1.092162 |
| C16 | H41 | 1.089973 |
| C17 | C19 | 1.482875 |
| C17 | C23 | 1.483400 |
| C17 | C18 | 1.333757 |
| C18 | C20 | 1.483372 |
| C18 | C24 | 1.485071 |
| C19 | H42 | 1.094528 |
| C19 | H43 | 1.092485 |
| C19 | C21 | 1.530231 |
| C20 | C22 | 1.529820 |
| C20 | H44 | 1.094560 |
| C20 | H45 | 1.092242 |
| C21 | C22 | 1.527943 |
| C21 | H47 | 1.093558 |
| C21 | H46 | 1.090879 |
| C22 | H49 | 1.093658 |
| C22 | H48 | 1.090783 |
Solvation input
| CPCM Dielectric | -0.03047026Eh |
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 | -1094.87858591 | Eh |
| Nuclear Repulsion | 2065.23271302 | Eh |
| Electronic Energy | -3160.11129893 | Eh |
| One Electron Energy | -5592.80217475 | Eh |
| Two Electron Energy | 2432.69087581 | Eh |
| Potential Energy | -2184.92485041 | Eh |
| Kinetic Energy | 1090.04626450 | Eh |
| Virial Ratio | 2.00443313 | |
| Dispersion correction | -0.022532717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.60712 | 22.64753 | 1.04041 |
| y | 14.06051 | -12.41958 | 1.64093 |
| z | 0.02702 | 0.62079 | 0.64781 |
| μ [Debye] | 5.20589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87858591 | Eh |
| Final Single Point Energy | -1094.90111863 | |
| CPCM Dielectric | -0.03047026 | Eh |
| Nuclear Repulsion | 2065.23271302 | Eh |
| Dispersion correction | -0.022532717 | Eh |
Report data
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