GENERAL INFO
| Title: | Milbemectin_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348979 |
| 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 | 1.415014 |
| O1 | C8 | 1.405449 |
| O2 | C19 | 1.420325 |
| O2 | C8 | 1.401862 |
| O3 | C11 | 1.432641 |
| O3 | C23 | 1.331335 |
| O4 | C25 | 1.416888 |
| O4 | C14 | 1.416829 |
| O5 | C10 | 1.398736 |
| O5 | H65 | 0.962039 |
| O6 | C20 | 1.407784 |
| O6 | H71 | 0.962800 |
| O7 | C23 | 1.198443 |
| C8 | C9 | 1.530045 |
| C8 | C12 | 1.523778 |
| C9 | H40 | 1.090699 |
| C9 | H39 | 1.094265 |
| C9 | C11 | 1.520859 |
| C10 | C14 | 1.559993 |
| C10 | C18 | 1.551231 |
| C10 | C21 | 1.509010 |
| C11 | H41 | 1.093349 |
| C11 | C16 | 1.515781 |
| C12 | H43 | 1.091862 |
| C12 | C15 | 1.521285 |
| C12 | H42 | 1.093923 |
| C13 | C27 | 1.523103 |
| C13 | H45 | 1.098064 |
| C13 | C19 | 1.529576 |
| C13 | C15 | 1.527589 |
| C14 | H44 | 1.097235 |
| C14 | C20 | 1.542761 |
| C15 | H46 | 1.094089 |
| C15 | H47 | 1.093077 |
| C16 | H49 | 1.095737 |
| C16 | C17 | 1.520363 |
| C16 | H48 | 1.090628 |
| C17 | C26 | 1.526974 |
| C17 | H50 | 1.100570 |
| C18 | H51 | 1.094155 |
| C18 | C23 | 1.515158 |
| C18 | C22 | 1.502622 |
| C19 | C28 | 1.516524 |
| C19 | H52 | 1.101302 |
| C20 | C24 | 1.504793 |
| C20 | H53 | 1.100822 |
| C21 | C25 | 1.490538 |
| C21 | C29 | 1.333848 |
| C22 | C24 | 1.326946 |
| C22 | H54 | 1.082583 |
| C24 | C30 | 1.492711 |
| C25 | H55 | 1.091515 |
| C25 | H56 | 1.099869 |
| C26 | H57 | 1.091674 |
| C26 | H58 | 1.094360 |
| C26 | C31 | 1.495593 |
| C27 | H60 | 1.092566 |
| C27 | H61 | 1.090903 |
| C27 | H59 | 1.089771 |
| C28 | H62 | 1.091037 |
| C28 | H64 | 1.089175 |
| C28 | H63 | 1.090086 |
| C29 | C33 | 1.449908 |
| C29 | H66 | 1.086746 |
| C30 | H67 | 1.092873 |
| C30 | H69 | 1.089157 |
| C30 | H68 | 1.092456 |
| C31 | H70 | 1.088019 |
| C31 | C32 | 1.334358 |
| C32 | C37 | 1.499269 |
| C32 | C34 | 1.503922 |
| C33 | H72 | 1.086516 |
| C33 | C36 | 1.335934 |
| C34 | H74 | 1.096295 |
| C34 | H73 | 1.094386 |
| C34 | C35 | 1.539058 |
| C35 | C36 | 1.495997 |
| C35 | C38 | 1.529339 |
| C35 | H75 | 1.095369 |
| C36 | H76 | 1.089094 |
| C37 | H78 | 1.087553 |
| C37 | H77 | 1.092248 |
| C37 | H79 | 1.093076 |
| C38 | H81 | 1.089615 |
| C38 | H80 | 1.091678 |
| C38 | H82 | 1.091332 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1734.51629788 | Eh |
| Nuclear Repulsion | 4659.41052894 | Eh |
| Electronic Energy | -6393.92682682 | Eh |
| One Electron Energy | -11637.27669465 | Eh |
| Two Electron Energy | 5243.34986783 | Eh |
| Potential Energy | -3461.27532454 | Eh |
| Kinetic Energy | 1726.75902666 | Eh |
| Virial Ratio | 2.00449239 | |
| Dispersion correction | -0.052581166 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.86191 | -30.68218 | 0.17973 |
| y | 14.97892 | -13.45995 | 1.51897 |
| z | -1.10168 | 1.32338 | 0.22170 |
| μ [Debye] | 3.92848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1734.51629788 | Eh |
| Final Single Point Energy | -1734.56887905 | |
| Nuclear Repulsion | 4659.41052894 | Eh |
| Dispersion correction | -0.052581166 | Eh |
Report data
This HTML file
