GENERAL INFO
| Title: | Milbemectin_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348977 |
| 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 | 1.421051 |
| O1 | C8 | 1.408242 |
| O2 | C19 | 1.427434 |
| O2 | C8 | 1.404406 |
| O3 | C11 | 1.438569 |
| O3 | C23 | 1.323677 |
| O4 | C25 | 1.422441 |
| O4 | C14 | 1.416840 |
| O5 | C10 | 1.401065 |
| O5 | H65 | 0.964782 |
| O6 | C20 | 1.412909 |
| O6 | H71 | 0.964434 |
| O7 | C23 | 1.205708 |
| C8 | C9 | 1.529486 |
| C8 | C12 | 1.523109 |
| C9 | H40 | 1.091981 |
| C9 | H39 | 1.093979 |
| C9 | C11 | 1.519327 |
| C10 | C14 | 1.557693 |
| C10 | C18 | 1.554335 |
| C10 | C21 | 1.508979 |
| C11 | H41 | 1.092159 |
| C11 | C16 | 1.514026 |
| C12 | H43 | 1.092261 |
| C12 | C15 | 1.521803 |
| C12 | H42 | 1.093903 |
| C13 | C27 | 1.522228 |
| C13 | H45 | 1.098130 |
| C13 | C19 | 1.528075 |
| C13 | C15 | 1.527428 |
| C14 | H44 | 1.096371 |
| C14 | C20 | 1.541183 |
| C15 | H46 | 1.094831 |
| C15 | H47 | 1.092864 |
| C16 | H49 | 1.095878 |
| C16 | C17 | 1.520557 |
| C16 | H48 | 1.090824 |
| C17 | C26 | 1.526773 |
| C17 | H50 | 1.099056 |
| C18 | H51 | 1.093197 |
| C18 | C22 | 1.504523 |
| C18 | C23 | 1.510987 |
| C19 | C28 | 1.515049 |
| C19 | H52 | 1.100102 |
| C20 | C24 | 1.506753 |
| C20 | H53 | 1.098402 |
| C21 | C25 | 1.490881 |
| C21 | C29 | 1.334952 |
| C22 | C24 | 1.329397 |
| C22 | H54 | 1.083818 |
| C24 | C30 | 1.491948 |
| C25 | H55 | 1.091183 |
| C25 | H56 | 1.098537 |
| C26 | H57 | 1.092040 |
| C26 | H58 | 1.095169 |
| C26 | C31 | 1.496592 |
| C27 | H60 | 1.092886 |
| C27 | H61 | 1.091619 |
| C27 | H59 | 1.090407 |
| C28 | H62 | 1.092071 |
| C28 | H64 | 1.089445 |
| C28 | H63 | 1.091368 |
| C29 | C33 | 1.451547 |
| C29 | H66 | 1.087144 |
| C30 | H67 | 1.093020 |
| C30 | H69 | 1.089895 |
| C30 | H68 | 1.093048 |
| C31 | H70 | 1.088187 |
| C31 | C32 | 1.336316 |
| C32 | C37 | 1.499223 |
| C32 | C34 | 1.504761 |
| C33 | H72 | 1.086600 |
| C33 | C36 | 1.337772 |
| C34 | H74 | 1.096130 |
| C34 | H73 | 1.094317 |
| C34 | C35 | 1.539111 |
| C35 | C36 | 1.495845 |
| C35 | C38 | 1.528950 |
| C35 | H75 | 1.094798 |
| C36 | H76 | 1.089520 |
| C37 | H78 | 1.088325 |
| C37 | H77 | 1.092498 |
| C37 | H79 | 1.093597 |
| C38 | H81 | 1.090757 |
| C38 | H80 | 1.092221 |
| C38 | H82 | 1.091933 |
Solvation input
| CPCM Dielectric | -0.04898469Eh |
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 | -1734.56048597 | Eh |
| Nuclear Repulsion | 4648.96623937 | Eh |
| Electronic Energy | -6383.52672534 | Eh |
| One Electron Energy | -11617.75103918 | Eh |
| Two Electron Energy | 5234.22431384 | Eh |
| Potential Energy | -3461.20822881 | Eh |
| Kinetic Energy | 1726.64774284 | Eh |
| Virial Ratio | 2.00458272 | |
| Dispersion correction | -0.052315276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.94837 | -30.95080 | -0.00243 |
| y | 14.50228 | -12.42215 | 2.08013 |
| z | -0.62582 | 1.21960 | 0.59379 |
| μ [Debye] | 5.49847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1734.56048597 | Eh |
| Final Single Point Energy | -1734.61280125 | |
| CPCM Dielectric | -0.04898469 | Eh |
| Nuclear Repulsion | 4648.96623937 | Eh |
| Dispersion correction | -0.052315276 | Eh |
Report data
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