GENERAL INFO
| Title: | Tetramethrin_RR_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408152 |
| 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 | 1.340973 |
| O1 | C14 | 1.419353 |
| O2 | C12 | 1.206442 |
| O3 | C23 | 1.204489 |
| O4 | C24 | 1.202917 |
| N5 | C23 | 1.388963 |
| N5 | C14 | 1.428041 |
| N5 | C24 | 1.391364 |
| C6 | C7 | 1.496635 |
| C6 | C9 | 1.509515 |
| C6 | C10 | 1.510328 |
| C6 | C8 | 1.517205 |
| C7 | C8 | 1.524247 |
| C7 | C11 | 1.475287 |
| C7 | H25 | 1.084813 |
| C8 | C12 | 1.470861 |
| C8 | H26 | 1.084255 |
| C9 | H29 | 1.092074 |
| C9 | H27 | 1.087342 |
| C9 | H28 | 1.092072 |
| C10 | H31 | 1.092117 |
| C10 | H30 | 1.091823 |
| C10 | H32 | 1.089180 |
| C11 | H33 | 1.086276 |
| C11 | C13 | 1.337054 |
| C13 | C16 | 1.498027 |
| C13 | C15 | 1.499745 |
| C14 | H35 | 1.090054 |
| C14 | H34 | 1.087533 |
| C15 | H38 | 1.093576 |
| C15 | H36 | 1.090073 |
| C15 | H37 | 1.093387 |
| C16 | H41 | 1.088376 |
| C16 | H40 | 1.093111 |
| C16 | H39 | 1.093625 |
| C17 | C19 | 1.483440 |
| C17 | C23 | 1.484287 |
| C17 | C18 | 1.333240 |
| C18 | C24 | 1.484869 |
| C18 | C20 | 1.483080 |
| C19 | H42 | 1.092675 |
| C19 | H43 | 1.094934 |
| C19 | C21 | 1.530046 |
| C20 | C22 | 1.529508 |
| C20 | H44 | 1.092684 |
| C20 | H45 | 1.094925 |
| C21 | H47 | 1.091016 |
| C21 | C22 | 1.528093 |
| C21 | H46 | 1.093911 |
| C22 | H49 | 1.090974 |
| C22 | H48 | 1.093889 |
Solvation input
| CPCM Dielectric | -0.03314162Eh |
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 | -1094.87984149 | Eh |
| Nuclear Repulsion | 2107.76396145 | Eh |
| Electronic Energy | -3202.64380294 | Eh |
| One Electron Energy | -5678.16749206 | Eh |
| Two Electron Energy | 2475.52368912 | Eh |
| Potential Energy | -2184.91961293 | Eh |
| Kinetic Energy | 1090.03977144 | Eh |
| Virial Ratio | 2.00444027 | |
| Dispersion correction | -0.022604560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.66644 | 18.99935 | 0.33291 |
| y | -19.44403 | 18.10602 | -1.33801 |
| z | -6.50150 | 6.73942 | 0.23792 |
| μ [Debye] | 3.55643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87984149 | Eh |
| Final Single Point Energy | -1094.90244605 | |
| CPCM Dielectric | -0.03314162 | Eh |
| Nuclear Repulsion | 2107.76396145 | Eh |
| Dispersion correction | -0.022604560 | Eh |
Report data
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