GENERAL INFO
| Title: | Milbemectin_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348978 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C31H44O7 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.421418 |
| O1 | C8 | 1.407977 |
| O2 | C19 | 1.427611 |
| O2 | C8 | 1.404029 |
| O3 | C11 | 1.440693 |
| O3 | C23 | 1.319362 |
| O4 | C25 | 1.426179 |
| O4 | C14 | 1.410481 |
| O5 | C10 | 1.391385 |
| O5 | H65 | 0.964775 |
| O6 | H71 | 0.964153 |
| O6 | C20 | 1.410518 |
| O7 | C23 | 1.210178 |
| C8 | C9 | 1.529173 |
| C8 | C12 | 1.523058 |
| C9 | H39 | 1.093936 |
| C9 | H40 | 1.092198 |
| C9 | C11 | 1.517267 |
| C10 | C21 | 1.509411 |
| C10 | C14 | 1.530377 |
| C10 | C18 | 1.557482 |
| C11 | H41 | 1.091294 |
| C11 | C16 | 1.513692 |
| C12 | H42 | 1.093931 |
| C12 | C15 | 1.521575 |
| C12 | H43 | 1.092292 |
| C13 | H45 | 1.098119 |
| C13 | C27 | 1.522209 |
| C13 | C19 | 1.528028 |
| C13 | C15 | 1.527321 |
| C14 | C20 | 1.527728 |
| C14 | H44 | 1.101977 |
| C15 | H47 | 1.092838 |
| C15 | H46 | 1.094832 |
| C16 | C17 | 1.521384 |
| C16 | H49 | 1.095687 |
| C16 | H48 | 1.091347 |
| C17 | H50 | 1.099071 |
| C17 | C26 | 1.526318 |
| C18 | H51 | 1.093369 |
| C18 | C22 | 1.499567 |
| C18 | C23 | 1.507311 |
| C19 | C28 | 1.514810 |
| C19 | H52 | 1.100101 |
| C20 | H53 | 1.095897 |
| C20 | C24 | 1.509124 |
| C21 | C25 | 1.507032 |
| C21 | C29 | 1.332838 |
| C22 | H54 | 1.085385 |
| C22 | C24 | 1.330125 |
| C24 | C30 | 1.497100 |
| C25 | H56 | 1.093086 |
| C25 | H55 | 1.097305 |
| C26 | H57 | 1.092117 |
| C26 | H58 | 1.095039 |
| C26 | C31 | 1.496822 |
| C27 | H61 | 1.092878 |
| C27 | H59 | 1.091567 |
| C27 | H60 | 1.090438 |
| C28 | H62 | 1.092052 |
| C28 | H63 | 1.091367 |
| C28 | H64 | 1.089422 |
| C29 | C33 | 1.451885 |
| C29 | H66 | 1.087451 |
| C30 | H68 | 1.091628 |
| C30 | H69 | 1.089596 |
| C30 | H67 | 1.092989 |
| C31 | C32 | 1.336441 |
| C31 | H70 | 1.088069 |
| C32 | C37 | 1.499081 |
| C32 | C34 | 1.504792 |
| C33 | H72 | 1.087425 |
| C33 | C36 | 1.337588 |
| C34 | H74 | 1.096272 |
| C34 | H73 | 1.094401 |
| C34 | C35 | 1.538776 |
| C35 | C36 | 1.495897 |
| C35 | C38 | 1.528925 |
| C35 | H75 | 1.094822 |
| C36 | H76 | 1.089597 |
| C37 | H78 | 1.092625 |
| C37 | H79 | 1.088407 |
| C37 | H77 | 1.093589 |
| C38 | H82 | 1.090733 |
| C38 | H81 | 1.092261 |
| C38 | H80 | 1.091979 |
Solvation input
| CPCM Dielectric | -0.04266385Eh |
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 | -1734.56374533 | Eh |
| Nuclear Repulsion | 4629.74248810 | Eh |
| Electronic Energy | -6364.30623343 | Eh |
| One Electron Energy | -11577.79180498 | Eh |
| Two Electron Energy | 5213.48557155 | Eh |
| Potential Energy | -3461.21270018 | Eh |
| Kinetic Energy | 1726.64895484 | Eh |
| Virial Ratio | 2.00458390 | |
| Dispersion correction | -0.051942544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.92089 | -31.90623 | 2.01466 |
| y | 13.82007 | -12.72914 | 1.09093 |
| z | -0.12069 | 1.21392 | 1.09323 |
| μ [Debye] | 6.45244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1734.56374533 | Eh |
| Final Single Point Energy | -1734.61568788 | |
| CPCM Dielectric | -0.04266385 | Eh |
| Nuclear Repulsion | 4629.7424881 | Eh |
| Dispersion correction | -0.051942544 | Eh |
Report data
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