GENERAL INFO
| Title: | Tetramethrin_RS_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443797 |
| 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 | 1.423839 |
| O1 | C12 | 1.341530 |
| O2 | C12 | 1.207064 |
| O3 | C23 | 1.203553 |
| O4 | C24 | 1.204304 |
| N5 | C24 | 1.389258 |
| N5 | C14 | 1.421944 |
| N5 | C23 | 1.390016 |
| C6 | C9 | 1.511500 |
| C6 | C8 | 1.519192 |
| C6 | C10 | 1.508518 |
| C6 | C7 | 1.487662 |
| C7 | C11 | 1.483400 |
| C7 | H25 | 1.086920 |
| C7 | C8 | 1.534466 |
| C8 | H26 | 1.083711 |
| C8 | C12 | 1.470025 |
| C9 | H27 | 1.092076 |
| C9 | H28 | 1.091921 |
| C9 | H29 | 1.090909 |
| C10 | H30 | 1.091724 |
| C10 | H32 | 1.085959 |
| C10 | H31 | 1.092051 |
| C11 | H33 | 1.085857 |
| C11 | C13 | 1.335449 |
| C13 | C16 | 1.497333 |
| C13 | C15 | 1.497660 |
| C14 | H35 | 1.089305 |
| C14 | H34 | 1.088550 |
| C15 | H38 | 1.093420 |
| C15 | H37 | 1.090113 |
| C15 | H36 | 1.093556 |
| C16 | H40 | 1.092701 |
| C16 | H41 | 1.089079 |
| C16 | H39 | 1.093590 |
| C17 | C23 | 1.485365 |
| C17 | C19 | 1.483710 |
| C17 | C18 | 1.334021 |
| C18 | C24 | 1.482683 |
| C18 | C20 | 1.482960 |
| C19 | H42 | 1.094948 |
| C19 | H43 | 1.092685 |
| C19 | C21 | 1.530178 |
| C20 | H45 | 1.092792 |
| C20 | H44 | 1.094974 |
| C20 | C22 | 1.529905 |
| C21 | C22 | 1.528170 |
| C21 | H46 | 1.090926 |
| C21 | H47 | 1.093902 |
| C22 | H49 | 1.093866 |
| C22 | H48 | 1.090920 |
Solvation input
| CPCM Dielectric | -0.03047078Eh |
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 | -1094.87667016 | Eh |
| Nuclear Repulsion | 2105.65981241 | Eh |
| Electronic Energy | -3200.53648257 | Eh |
| One Electron Energy | -5673.94578387 | Eh |
| Two Electron Energy | 2473.40930130 | Eh |
| Potential Energy | -2184.91474416 | Eh |
| Kinetic Energy | 1090.03807400 | Eh |
| Virial Ratio | 2.00443892 | |
| Dispersion correction | -0.023596883 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.29613 | -11.90503 | -1.60889 |
| y | 15.73379 | -14.59258 | 1.14122 |
| z | 1.63193 | -2.70554 | -1.07361 |
| μ [Debye] | 5.70833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87667016 | Eh |
| Final Single Point Energy | -1094.90026704 | |
| CPCM Dielectric | -0.03047078 | Eh |
| Nuclear Repulsion | 2105.65981241 | Eh |
| Dispersion correction | -0.023596883 | Eh |
Report data
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