GENERAL INFO
| Title: | Milbemectin_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348976 |
| 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 | 1.423174 |
| O1 | C8 | 1.409161 |
| O2 | C19 | 1.430195 |
| O2 | C8 | 1.406979 |
| O3 | C11 | 1.439987 |
| O3 | C23 | 1.320967 |
| O4 | C14 | 1.412785 |
| O4 | C25 | 1.428169 |
| O5 | H65 | 0.964057 |
| O5 | C10 | 1.397552 |
| O6 | H71 | 0.964366 |
| O6 | C20 | 1.413606 |
| O7 | C23 | 1.208936 |
| C8 | C9 | 1.528510 |
| C8 | C12 | 1.522326 |
| C9 | H39 | 1.093600 |
| C9 | H40 | 1.091146 |
| C9 | C11 | 1.518380 |
| C10 | C14 | 1.532125 |
| C10 | C18 | 1.562236 |
| C10 | C21 | 1.507166 |
| C11 | H41 | 1.092684 |
| C11 | C16 | 1.514354 |
| C12 | H42 | 1.093535 |
| C12 | C15 | 1.521080 |
| C12 | H43 | 1.091924 |
| C13 | C27 | 1.522002 |
| C13 | H45 | 1.097813 |
| C13 | C19 | 1.527657 |
| C13 | C15 | 1.527023 |
| C14 | H44 | 1.101061 |
| C14 | C20 | 1.525191 |
| C15 | H46 | 1.094598 |
| C15 | H47 | 1.092372 |
| C16 | H49 | 1.095579 |
| C16 | C17 | 1.519791 |
| C16 | H48 | 1.090919 |
| C17 | H50 | 1.098455 |
| C17 | C26 | 1.526481 |
| C18 | C22 | 1.498097 |
| C18 | H51 | 1.094519 |
| C18 | C23 | 1.508583 |
| C19 | C28 | 1.514500 |
| C19 | H52 | 1.099599 |
| C20 | H53 | 1.095811 |
| C20 | C24 | 1.506453 |
| C21 | C25 | 1.506287 |
| C21 | C29 | 1.332977 |
| C22 | H54 | 1.085200 |
| C22 | C24 | 1.330205 |
| C24 | C30 | 1.497324 |
| C25 | H55 | 1.095875 |
| C25 | H56 | 1.093176 |
| C26 | H57 | 1.091944 |
| C26 | H58 | 1.094605 |
| C26 | C31 | 1.496674 |
| C27 | H59 | 1.091183 |
| C27 | H60 | 1.090027 |
| C27 | H61 | 1.092562 |
| C28 | H62 | 1.091704 |
| C28 | H64 | 1.089042 |
| C28 | H63 | 1.091006 |
| C29 | C33 | 1.451641 |
| C29 | H66 | 1.087677 |
| C30 | H68 | 1.091309 |
| C30 | H69 | 1.089175 |
| C30 | H67 | 1.092746 |
| C31 | H70 | 1.087754 |
| C31 | C32 | 1.336569 |
| C32 | C37 | 1.499011 |
| C32 | C34 | 1.504449 |
| C33 | H72 | 1.087074 |
| C33 | C36 | 1.337700 |
| C34 | H74 | 1.095931 |
| C34 | H73 | 1.094197 |
| C34 | C35 | 1.538758 |
| C35 | C36 | 1.495268 |
| C35 | C38 | 1.528383 |
| C35 | H75 | 1.094527 |
| C36 | H76 | 1.089454 |
| C37 | H79 | 1.088170 |
| C37 | H78 | 1.092364 |
| C37 | H77 | 1.093385 |
| C38 | H82 | 1.090356 |
| C38 | H81 | 1.091916 |
| C38 | H80 | 1.091554 |
Solvation input
| CPCM Dielectric | -0.05947762Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1734.54965388 | Eh |
| Nuclear Repulsion | 4636.99916934 | Eh |
| Electronic Energy | -6371.54882321 | Eh |
| One Electron Energy | -11592.46523618 | Eh |
| Two Electron Energy | 5220.91641296 | Eh |
| Potential Energy | -3461.19602976 | Eh |
| Kinetic Energy | 1726.64637588 | Eh |
| Virial Ratio | 2.00457724 | |
| Dispersion correction | -0.052347254 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.48431 | -31.47133 | 2.01298 |
| y | 15.04853 | -13.21014 | 1.83838 |
| z | -0.52201 | 1.48381 | 0.96180 |
| μ [Debye] | 7.34787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1734.54965388 | Eh |
| Final Single Point Energy | -1734.60200113 | |
| CPCM Dielectric | -0.05947762 | Eh |
| Nuclear Repulsion | 4636.99916934 | Eh |
| Dispersion correction | -0.052347254 | Eh |
Report data
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