GENERAL INFO
| Title: | Tetramethrin_RS_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443837 |
| 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 | 1.343865 |
| O1 | C14 | 1.418514 |
| O2 | C12 | 1.205676 |
| O3 | C23 | 1.204711 |
| O4 | C24 | 1.202657 |
| N5 | C14 | 1.429104 |
| N5 | C23 | 1.389057 |
| N5 | C24 | 1.391689 |
| C6 | C10 | 1.509009 |
| C6 | C9 | 1.511615 |
| C6 | C8 | 1.515931 |
| C6 | C7 | 1.488914 |
| C7 | H25 | 1.086483 |
| C7 | C11 | 1.482838 |
| C7 | C8 | 1.537100 |
| C8 | H26 | 1.083697 |
| C8 | C12 | 1.467851 |
| C9 | H28 | 1.090945 |
| C9 | H27 | 1.091850 |
| C9 | H29 | 1.091938 |
| C10 | H30 | 1.092048 |
| C10 | H32 | 1.091661 |
| C10 | H31 | 1.085774 |
| C11 | C13 | 1.335878 |
| C11 | H33 | 1.085605 |
| C13 | C15 | 1.497438 |
| C13 | C16 | 1.496770 |
| C14 | H34 | 1.089845 |
| C14 | H35 | 1.087573 |
| C15 | H36 | 1.089974 |
| C15 | H37 | 1.093624 |
| C15 | H38 | 1.093799 |
| C16 | H39 | 1.089426 |
| C16 | H41 | 1.094035 |
| C16 | H40 | 1.094643 |
| C17 | C23 | 1.484194 |
| C17 | C18 | 1.333386 |
| C17 | C19 | 1.483237 |
| C18 | C24 | 1.484621 |
| C18 | C20 | 1.482686 |
| C19 | C21 | 1.529672 |
| C19 | H42 | 1.092788 |
| C19 | H43 | 1.095005 |
| C20 | H45 | 1.095014 |
| C20 | H44 | 1.092751 |
| C20 | C22 | 1.529704 |
| C21 | H46 | 1.094342 |
| C21 | C22 | 1.528391 |
| C21 | H47 | 1.090903 |
| C22 | H49 | 1.090907 |
| C22 | H48 | 1.093916 |
Solvation input
| CPCM Dielectric | -0.03422402Eh |
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 | -1094.87577242 | Eh |
| Nuclear Repulsion | 2226.99392649 | Eh |
| Electronic Energy | -3321.86969891 | Eh |
| One Electron Energy | -5916.65897513 | Eh |
| Two Electron Energy | 2594.78927623 | Eh |
| Potential Energy | -2184.91993427 | Eh |
| Kinetic Energy | 1090.04416185 | Eh |
| Virial Ratio | 2.00443249 | |
| Dispersion correction | -0.027897486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.76679 | -7.41482 | -0.64803 |
| y | 20.41248 | -19.09617 | 1.31631 |
| z | 5.64291 | -6.18780 | -0.54488 |
| μ [Debye] | 3.97814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87577242 | Eh |
| Final Single Point Energy | -1094.9036699 | |
| CPCM Dielectric | -0.03422402 | Eh |
| Nuclear Repulsion | 2226.99392649 | Eh |
| Dispersion correction | -0.027897486 | Eh |
Report data
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