GENERAL INFO
| Title: | Methoprene_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349601 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H34O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.405351 |
| O1 | C7 | 1.427948 |
| O2 | C20 | 1.442135 |
| O2 | C19 | 1.333061 |
| O3 | C19 | 1.212335 |
| C4 | H24 | 1.092966 |
| C4 | C5 | 1.524546 |
| C4 | H23 | 1.093318 |
| C4 | C6 | 1.524455 |
| C5 | H25 | 1.094606 |
| C5 | H26 | 1.095523 |
| C5 | C7 | 1.536455 |
| C6 | H27 | 1.095365 |
| C6 | C8 | 1.532020 |
| C6 | H28 | 1.095543 |
| C7 | C10 | 1.524320 |
| C7 | C11 | 1.527950 |
| C8 | H29 | 1.096356 |
| C8 | C12 | 1.524211 |
| C8 | C9 | 1.538431 |
| C9 | H30 | 1.095886 |
| C9 | H31 | 1.093469 |
| C9 | C13 | 1.489967 |
| C10 | H32 | 1.092045 |
| C10 | H33 | 1.090920 |
| C10 | H34 | 1.090549 |
| C11 | H36 | 1.091689 |
| C11 | H35 | 1.092157 |
| C11 | H37 | 1.090957 |
| C12 | H39 | 1.091887 |
| C12 | H40 | 1.091872 |
| C12 | H38 | 1.091892 |
| C13 | H41 | 1.086672 |
| C13 | C15 | 1.337595 |
| C14 | H42 | 1.090807 |
| C14 | H44 | 1.095016 |
| C14 | H43 | 1.095687 |
| C15 | H45 | 1.087076 |
| C15 | C16 | 1.461100 |
| C16 | C17 | 1.495253 |
| C16 | C18 | 1.350770 |
| C17 | H46 | 1.082620 |
| C17 | H48 | 1.091793 |
| C17 | H47 | 1.091826 |
| C18 | C19 | 1.466282 |
| C18 | H49 | 1.084075 |
| C20 | C22 | 1.513814 |
| C20 | C21 | 1.516563 |
| C20 | H50 | 1.092591 |
| C21 | H52 | 1.091508 |
| C21 | H53 | 1.090674 |
| C21 | H51 | 1.089976 |
| C22 | H54 | 1.091478 |
| C22 | H55 | 1.090182 |
| C22 | H56 | 1.090730 |
Solvation input
| CPCM Dielectric | -0.02221725Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.28836274 | Eh |
| Nuclear Repulsion | 1894.56242168 | Eh |
| Electronic Energy | -2864.85078442 | Eh |
| One Electron Energy | -5081.60754431 | Eh |
| Two Electron Energy | 2216.75675989 | Eh |
| Potential Energy | -1935.89371039 | Eh |
| Kinetic Energy | 965.60534765 | Eh |
| Virial Ratio | 2.00484982 | |
| Dispersion correction | -0.027380450 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.90394 | 15.91193 | -0.99201 |
| y | 10.05739 | -9.85327 | 0.20412 |
| z | 0.81287 | -0.92031 | -0.10743 |
| μ [Debye] | 2.58876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.28836274 | Eh |
| Final Single Point Energy | -970.31574319 | |
| CPCM Dielectric | -0.02221725 | Eh |
| Nuclear Repulsion | 1894.56242168 | Eh |
| Dispersion correction | -0.027380450 | Eh |
Report data
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