GENERAL INFO
| Title: | Tetramethrin_RS_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414650 |
| 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 | 1.344047 |
| O1 | C14 | 1.418321 |
| O2 | C12 | 1.205845 |
| O3 | C23 | 1.204881 |
| O4 | C24 | 1.202652 |
| N5 | C14 | 1.429233 |
| N5 | C23 | 1.388969 |
| N5 | C24 | 1.391890 |
| C6 | C10 | 1.509018 |
| C6 | C9 | 1.511736 |
| C6 | C8 | 1.515730 |
| C6 | C7 | 1.488090 |
| C7 | H25 | 1.086729 |
| C7 | C11 | 1.481814 |
| C7 | C8 | 1.538514 |
| C8 | H26 | 1.083691 |
| C8 | C12 | 1.468300 |
| C9 | H27 | 1.090978 |
| C9 | H29 | 1.091911 |
| C9 | H28 | 1.091972 |
| C10 | H31 | 1.091865 |
| C10 | H30 | 1.091594 |
| C10 | H32 | 1.085537 |
| C11 | C13 | 1.336082 |
| C11 | H33 | 1.085156 |
| C13 | C15 | 1.497086 |
| C13 | C16 | 1.499306 |
| C14 | H34 | 1.089916 |
| C14 | H35 | 1.087617 |
| C15 | H36 | 1.089909 |
| C15 | H37 | 1.093344 |
| C15 | H38 | 1.094224 |
| C16 | H39 | 1.089567 |
| C16 | H41 | 1.091496 |
| C16 | H40 | 1.093377 |
| C17 | C18 | 1.333275 |
| C17 | C23 | 1.483887 |
| C17 | C19 | 1.483434 |
| C18 | C24 | 1.484784 |
| C18 | C20 | 1.483045 |
| C19 | C21 | 1.529700 |
| C19 | H42 | 1.095367 |
| C19 | H43 | 1.092569 |
| C20 | H45 | 1.092551 |
| C20 | H44 | 1.094902 |
| C20 | C22 | 1.529602 |
| C21 | H47 | 1.093891 |
| C21 | C22 | 1.528012 |
| C21 | H46 | 1.090888 |
| C22 | H49 | 1.094333 |
| C22 | H48 | 1.091044 |
Solvation input
| CPCM Dielectric | -0.03402566Eh |
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 | -1094.87534410 | Eh |
| Nuclear Repulsion | 2226.77955689 | Eh |
| Electronic Energy | -3321.65490099 | Eh |
| One Electron Energy | -5916.19472545 | Eh |
| Two Electron Energy | 2594.53982446 | Eh |
| Potential Energy | -2184.92278807 | Eh |
| Kinetic Energy | 1090.04744397 | Eh |
| Virial Ratio | 2.00442907 | |
| Dispersion correction | -0.027848677 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.82645 | -7.49312 | -0.66667 |
| y | 20.29710 | -18.98405 | 1.31305 |
| z | 5.54239 | -6.09296 | -0.55057 |
| μ [Debye] | 3.99609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8753441 | Eh |
| Final Single Point Energy | -1094.90319278 | |
| CPCM Dielectric | -0.03402566 | Eh |
| Nuclear Repulsion | 2226.77955689 | Eh |
| Dispersion correction | -0.027848677 | Eh |
Report data
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