GENERAL INFO
| Title: | Tetramethrin_RS_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464490 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.346038 |
| O1 | C14 | 1.420437 |
| O2 | C12 | 1.205137 |
| O3 | C23 | 1.203747 |
| O4 | C24 | 1.204632 |
| N5 | C24 | 1.389939 |
| N5 | C14 | 1.426926 |
| N5 | C23 | 1.390433 |
| C6 | C7 | 1.492292 |
| C6 | C10 | 1.508115 |
| C6 | C9 | 1.510763 |
| C6 | C8 | 1.519293 |
| C7 | H25 | 1.088066 |
| C7 | C11 | 1.486704 |
| C7 | C8 | 1.525325 |
| C8 | C12 | 1.471218 |
| C8 | H26 | 1.083545 |
| C9 | H29 | 1.092515 |
| C9 | H27 | 1.091921 |
| C9 | H28 | 1.091089 |
| C10 | H31 | 1.091714 |
| C10 | H30 | 1.091980 |
| C10 | H32 | 1.086052 |
| C11 | C13 | 1.335270 |
| C11 | H33 | 1.086709 |
| C13 | C15 | 1.498367 |
| C13 | C16 | 1.498490 |
| C14 | H35 | 1.087787 |
| C14 | H34 | 1.087889 |
| C15 | H38 | 1.093884 |
| C15 | H36 | 1.094293 |
| C15 | H37 | 1.091038 |
| C16 | H41 | 1.094118 |
| C16 | H40 | 1.088684 |
| C16 | H39 | 1.093926 |
| C17 | C23 | 1.484795 |
| C17 | C19 | 1.483445 |
| C17 | C18 | 1.333863 |
| C18 | C24 | 1.483641 |
| C18 | C20 | 1.483007 |
| C19 | H42 | 1.094915 |
| C19 | H43 | 1.092710 |
| C19 | C21 | 1.530308 |
| C20 | H45 | 1.092895 |
| C20 | H44 | 1.094876 |
| C20 | C22 | 1.530561 |
| C21 | C22 | 1.528736 |
| C21 | H46 | 1.091212 |
| C21 | H47 | 1.094186 |
| C22 | H49 | 1.093983 |
| C22 | H48 | 1.090873 |
Solvation input
| CPCM Dielectric | -0.03177892Eh |
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 | -1094.87538945 | Eh |
| Nuclear Repulsion | 2101.87214616 | Eh |
| Electronic Energy | -3196.74753561 | Eh |
| One Electron Energy | -5666.52886089 | Eh |
| Two Electron Energy | 2469.78132529 | Eh |
| Potential Energy | -2184.89802310 | Eh |
| Kinetic Energy | 1090.02263366 | Eh |
| Virial Ratio | 2.00445198 | |
| Dispersion correction | -0.024014913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.73591 | -16.89212 | -1.15621 |
| y | 20.68404 | -19.49005 | 1.19399 |
| z | 2.46051 | -3.47519 | -1.01469 |
| μ [Debye] | 4.94967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87538945 | Eh |
| Final Single Point Energy | -1094.89940436 | |
| CPCM Dielectric | -0.03177892 | Eh |
| Nuclear Repulsion | 2101.87214616 | Eh |
| Dispersion correction | -0.024014913 | Eh |
Report data
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