GENERAL INFO
| Title: | Tetramethrin_RR_CONF191_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444082 |
| 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 | 1.334464 |
| O1 | C14 | 1.427792 |
| O2 | C12 | 1.208385 |
| O3 | C23 | 1.203544 |
| O4 | C24 | 1.203511 |
| N5 | C14 | 1.419038 |
| N5 | C23 | 1.390084 |
| N5 | C24 | 1.390334 |
| C6 | C7 | 1.499943 |
| C6 | C8 | 1.520560 |
| C6 | C10 | 1.509162 |
| C6 | C9 | 1.508529 |
| C7 | C8 | 1.513624 |
| C7 | H25 | 1.084843 |
| C7 | C11 | 1.476960 |
| C8 | H26 | 1.084886 |
| C8 | C12 | 1.474383 |
| C9 | H29 | 1.092236 |
| C9 | H27 | 1.088160 |
| C9 | H28 | 1.092051 |
| C10 | H30 | 1.089348 |
| C10 | H32 | 1.092184 |
| C10 | H31 | 1.091920 |
| C11 | H33 | 1.086292 |
| C11 | C13 | 1.337290 |
| C13 | C16 | 1.498451 |
| C13 | C15 | 1.499720 |
| C14 | H34 | 1.089750 |
| C14 | H35 | 1.090109 |
| C15 | H38 | 1.090207 |
| C15 | H36 | 1.093558 |
| C15 | H37 | 1.093455 |
| C16 | H41 | 1.093332 |
| C16 | H40 | 1.093178 |
| C16 | H39 | 1.088165 |
| C17 | C23 | 1.483299 |
| C17 | C19 | 1.483002 |
| C17 | C18 | 1.333819 |
| C18 | C20 | 1.483286 |
| C18 | C24 | 1.483929 |
| C19 | H42 | 1.094942 |
| C19 | H43 | 1.092722 |
| C19 | C21 | 1.529922 |
| C20 | C22 | 1.530041 |
| C20 | H44 | 1.094940 |
| C20 | H45 | 1.092597 |
| C21 | H47 | 1.093748 |
| C21 | H46 | 1.090903 |
| C21 | C22 | 1.528382 |
| C22 | H49 | 1.093782 |
| C22 | H48 | 1.090952 |
Solvation input
| CPCM Dielectric | -0.03069110Eh |
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 | -1094.88193236 | Eh |
| Nuclear Repulsion | 2024.94945030 | Eh |
| Electronic Energy | -3119.83138267 | Eh |
| One Electron Energy | -5511.92854758 | Eh |
| Two Electron Energy | 2392.09716491 | Eh |
| Potential Energy | -2184.91669328 | Eh |
| Kinetic Energy | 1090.03476092 | Eh |
| Virial Ratio | 2.00444680 | |
| Dispersion correction | -0.021535434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.12694 | 23.40911 | 1.28216 |
| y | -2.29489 | 2.17116 | -0.12373 |
| z | 11.88117 | -10.29135 | 1.58982 |
| μ [Debye] | 5.20094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88193236 | Eh |
| Final Single Point Energy | -1094.9034678 | |
| CPCM Dielectric | -0.0306911 | Eh |
| Nuclear Repulsion | 2024.9494503 | Eh |
| Dispersion correction | -0.021535434 | Eh |
Report data
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