GENERAL INFO
| Title: | Tetramethrin_RS_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414652 |
| 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 | 1.327056 |
| O1 | C14 | 1.424884 |
| O2 | C12 | 1.211114 |
| O3 | C23 | 1.204011 |
| O4 | C24 | 1.203744 |
| N5 | C14 | 1.420297 |
| N5 | C23 | 1.390859 |
| N5 | C24 | 1.390916 |
| C6 | C7 | 1.490222 |
| C6 | C9 | 1.510889 |
| C6 | C8 | 1.521850 |
| C6 | C10 | 1.509598 |
| C7 | H25 | 1.087672 |
| C7 | C11 | 1.485820 |
| C7 | C8 | 1.528143 |
| C8 | H26 | 1.083984 |
| C8 | C12 | 1.472029 |
| C9 | H29 | 1.091991 |
| C9 | H28 | 1.092077 |
| C9 | H27 | 1.090838 |
| C10 | H32 | 1.092125 |
| C10 | H30 | 1.086626 |
| C10 | H31 | 1.091781 |
| C11 | H33 | 1.086615 |
| C11 | C13 | 1.334801 |
| C13 | C16 | 1.496945 |
| C13 | C15 | 1.498823 |
| C14 | H35 | 1.089140 |
| C14 | H34 | 1.089870 |
| C15 | H38 | 1.090432 |
| C15 | H36 | 1.093756 |
| C15 | H37 | 1.092834 |
| C16 | H39 | 1.093103 |
| C16 | H40 | 1.088921 |
| C16 | H41 | 1.093906 |
| C17 | C18 | 1.334191 |
| C17 | C23 | 1.483222 |
| C17 | C19 | 1.483041 |
| C18 | C20 | 1.483275 |
| C18 | C24 | 1.483540 |
| C19 | H42 | 1.092679 |
| C19 | H43 | 1.094947 |
| C19 | C21 | 1.529406 |
| C20 | C22 | 1.530210 |
| C20 | H45 | 1.095005 |
| C20 | H44 | 1.092582 |
| C21 | C22 | 1.528417 |
| C21 | H46 | 1.094003 |
| C21 | H47 | 1.090931 |
| C22 | H49 | 1.090915 |
| C22 | H48 | 1.093833 |
Solvation input
| CPCM Dielectric | -0.03069988Eh |
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 | -1094.87453955 | Eh |
| Nuclear Repulsion | 2218.43371987 | Eh |
| Electronic Energy | -3313.30825942 | Eh |
| One Electron Energy | -5898.68718544 | Eh |
| Two Electron Energy | 2585.37892602 | Eh |
| Potential Energy | -2184.91668303 | Eh |
| Kinetic Energy | 1090.04214348 | Eh |
| Virial Ratio | 2.00443322 | |
| Dispersion correction | -0.028306976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.51127 | -4.17394 | -1.66266 |
| y | 17.42579 | -15.78450 | 1.64129 |
| z | 9.88158 | -8.53177 | 1.34981 |
| μ [Debye] | 6.85828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87453955 | Eh |
| Final Single Point Energy | -1094.90284653 | |
| CPCM Dielectric | -0.03069988 | Eh |
| Nuclear Repulsion | 2218.43371987 | Eh |
| Dispersion correction | -0.028306976 | Eh |
Report data
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