GENERAL INFO
| Title: | Tetramethrin_RR_CONF217_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444074 |
| 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 | C14 | 1.421537 |
| O1 | C12 | 1.339077 |
| O2 | C12 | 1.206811 |
| O3 | C23 | 1.203645 |
| O4 | C24 | 1.204139 |
| N5 | C24 | 1.390466 |
| N5 | C14 | 1.424625 |
| N5 | C23 | 1.390253 |
| C6 | C7 | 1.491506 |
| C6 | C9 | 1.510232 |
| C6 | C8 | 1.523423 |
| C6 | C10 | 1.509576 |
| C7 | C8 | 1.517208 |
| C7 | H25 | 1.085938 |
| C7 | C11 | 1.485314 |
| C8 | H26 | 1.084490 |
| C8 | C12 | 1.473194 |
| C9 | H27 | 1.091835 |
| C9 | H29 | 1.092047 |
| C9 | H28 | 1.088351 |
| C10 | H30 | 1.091778 |
| C10 | H32 | 1.089947 |
| C10 | H31 | 1.092241 |
| C11 | C13 | 1.335632 |
| C11 | H33 | 1.086257 |
| C13 | C15 | 1.497926 |
| C13 | C16 | 1.497975 |
| C14 | H35 | 1.087710 |
| C14 | H34 | 1.087669 |
| C15 | H37 | 1.093488 |
| C15 | H36 | 1.090092 |
| C15 | H38 | 1.093289 |
| C16 | H40 | 1.088884 |
| C16 | H39 | 1.093521 |
| C16 | H41 | 1.092795 |
| C17 | C23 | 1.483900 |
| C17 | C19 | 1.483043 |
| C17 | C18 | 1.334049 |
| C18 | C24 | 1.484028 |
| C18 | C20 | 1.483512 |
| C19 | C21 | 1.529884 |
| C19 | H43 | 1.092705 |
| C19 | H42 | 1.094951 |
| C20 | C22 | 1.529781 |
| C20 | H45 | 1.092578 |
| C20 | H44 | 1.094921 |
| C21 | C22 | 1.528121 |
| C21 | H46 | 1.090934 |
| C21 | H47 | 1.093801 |
| C22 | H49 | 1.093893 |
| C22 | H48 | 1.090899 |
Solvation input
| CPCM Dielectric | -0.03277633Eh |
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 | -1094.87666178 | Eh |
| Nuclear Repulsion | 2131.19491856 | Eh |
| Electronic Energy | -3226.07158034 | Eh |
| One Electron Energy | -5724.22569270 | Eh |
| Two Electron Energy | 2498.15411236 | Eh |
| Potential Energy | -2184.91767685 | Eh |
| Kinetic Energy | 1090.04101507 | Eh |
| Virial Ratio | 2.00443621 | |
| Dispersion correction | -0.025056667 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.45901 | 14.72681 | 1.26780 |
| y | -13.21344 | 11.71156 | -1.50188 |
| z | -11.85477 | 10.58273 | -1.27204 |
| μ [Debye] | 5.95076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87666178 | Eh |
| Final Single Point Energy | -1094.90171844 | |
| CPCM Dielectric | -0.03277633 | Eh |
| Nuclear Repulsion | 2131.19491856 | Eh |
| Dispersion correction | -0.025056667 | Eh |
Report data
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