GENERAL INFO
| Title: | Tetramethrin_RR_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444112 |
| 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 | 1.342713 |
| O1 | C14 | 1.420706 |
| O2 | C12 | 1.206048 |
| O3 | C23 | 1.203750 |
| O4 | C24 | 1.204832 |
| N5 | C24 | 1.387645 |
| N5 | C23 | 1.389778 |
| N5 | C14 | 1.426716 |
| C6 | C8 | 1.521876 |
| C6 | C9 | 1.509862 |
| C6 | C7 | 1.493525 |
| C6 | C10 | 1.509522 |
| C7 | C8 | 1.521757 |
| C7 | C11 | 1.478955 |
| C7 | H25 | 1.085183 |
| C8 | C12 | 1.471307 |
| C8 | H26 | 1.084174 |
| C9 | H29 | 1.087508 |
| C9 | H27 | 1.092084 |
| C9 | H28 | 1.092161 |
| C10 | H32 | 1.089566 |
| C10 | H30 | 1.091696 |
| C10 | H31 | 1.092181 |
| C11 | H33 | 1.085726 |
| C11 | C13 | 1.336918 |
| C13 | C15 | 1.498536 |
| C13 | C16 | 1.498668 |
| C14 | H35 | 1.088273 |
| C14 | H34 | 1.088144 |
| C15 | H36 | 1.093386 |
| C15 | H38 | 1.093587 |
| C15 | H37 | 1.090089 |
| C16 | H39 | 1.092546 |
| C16 | H41 | 1.088382 |
| C16 | H40 | 1.093351 |
| C17 | C23 | 1.485332 |
| C17 | C19 | 1.483634 |
| C17 | C18 | 1.333771 |
| C18 | C24 | 1.483428 |
| C18 | C20 | 1.482716 |
| C19 | H42 | 1.094799 |
| C19 | H43 | 1.092647 |
| C19 | C21 | 1.529895 |
| C20 | H45 | 1.092818 |
| C20 | H44 | 1.094887 |
| C20 | C22 | 1.529574 |
| C21 | H47 | 1.093760 |
| C21 | H46 | 1.090878 |
| C21 | C22 | 1.527736 |
| C22 | H49 | 1.093721 |
| C22 | H48 | 1.090878 |
Solvation input
| CPCM Dielectric | -0.03035241Eh |
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 | -1094.87873719 | Eh |
| Nuclear Repulsion | 2070.03162529 | Eh |
| Electronic Energy | -3164.91036248 | Eh |
| One Electron Energy | -5602.48949772 | Eh |
| Two Electron Energy | 2437.57913524 | Eh |
| Potential Energy | -2184.92254617 | Eh |
| Kinetic Energy | 1090.04380898 | Eh |
| Virial Ratio | 2.00443554 | |
| Dispersion correction | -0.022649637 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.24672 | 19.48493 | 1.23821 |
| y | -13.49727 | 12.50990 | -0.98737 |
| z | -5.52527 | 4.40308 | -1.12219 |
| μ [Debye] | 4.93355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87873719 | Eh |
| Final Single Point Energy | -1094.90138683 | |
| CPCM Dielectric | -0.03035241 | Eh |
| Nuclear Repulsion | 2070.03162529 | Eh |
| Dispersion correction | -0.022649637 | Eh |
Report data
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