GENERAL INFO
| Title: | Tetramethrin_RR_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408136 |
| 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 | 1.338794 |
| O1 | C14 | 1.420548 |
| O2 | C12 | 1.205827 |
| O3 | C23 | 1.204703 |
| O4 | C24 | 1.202853 |
| N5 | C23 | 1.388663 |
| N5 | C14 | 1.428964 |
| N5 | C24 | 1.392639 |
| C6 | C7 | 1.505205 |
| C6 | C8 | 1.518911 |
| C6 | C10 | 1.508100 |
| C6 | C9 | 1.509154 |
| C7 | C8 | 1.507248 |
| C7 | C11 | 1.476375 |
| C7 | H25 | 1.085434 |
| C8 | C12 | 1.475240 |
| C8 | H26 | 1.085490 |
| C9 | H27 | 1.089242 |
| C9 | H28 | 1.092018 |
| C9 | H29 | 1.092557 |
| C10 | H30 | 1.091808 |
| C10 | H32 | 1.089247 |
| C10 | H31 | 1.092113 |
| C11 | C13 | 1.336077 |
| C11 | H33 | 1.086049 |
| C13 | C15 | 1.497912 |
| C13 | C16 | 1.506747 |
| C14 | H35 | 1.087474 |
| C14 | H34 | 1.090165 |
| C15 | H36 | 1.090292 |
| C15 | H38 | 1.093581 |
| C15 | H37 | 1.093489 |
| C16 | H40 | 1.091434 |
| C16 | H39 | 1.089994 |
| C16 | H41 | 1.092420 |
| C17 | C19 | 1.482754 |
| C17 | C23 | 1.482887 |
| C17 | C18 | 1.333268 |
| C18 | C24 | 1.484701 |
| C18 | C20 | 1.483238 |
| C19 | H43 | 1.092658 |
| C19 | H42 | 1.095196 |
| C19 | C21 | 1.529577 |
| C20 | C22 | 1.529944 |
| C20 | H44 | 1.094999 |
| C20 | H45 | 1.092512 |
| C21 | H47 | 1.093573 |
| C21 | H46 | 1.090629 |
| C21 | C22 | 1.528591 |
| C22 | H49 | 1.093829 |
| C22 | H48 | 1.090833 |
Solvation input
| CPCM Dielectric | -0.03218671Eh |
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 | -1094.87738366 | Eh |
| Nuclear Repulsion | 2140.57920980 | Eh |
| Electronic Energy | -3235.45659345 | Eh |
| One Electron Energy | -5743.68376939 | Eh |
| Two Electron Energy | 2508.22717594 | Eh |
| Potential Energy | -2184.92201253 | Eh |
| Kinetic Energy | 1090.04462887 | Eh |
| Virial Ratio | 2.00443354 | |
| Dispersion correction | -0.024877314 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.96695 | 18.40075 | 0.43380 |
| y | -13.93974 | 13.85141 | -0.08833 |
| z | -17.64390 | 16.22594 | -1.41797 |
| μ [Debye] | 3.77575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87738366 | Eh |
| Final Single Point Energy | -1094.90226097 | |
| CPCM Dielectric | -0.03218671 | Eh |
| Nuclear Repulsion | 2140.5792098 | Eh |
| Dispersion correction | -0.024877314 | Eh |
Report data
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