GENERAL INFO
| Title: | Afidopyropen_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351802 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C33H39NO9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C27 | 1.317543 |
| O1 | C15 | 1.456844 |
| O2 | C19 | 1.435922 |
| O2 | C28 | 1.329406 |
| O3 | C18 | 1.407443 |
| O3 | H66 | 0.963890 |
| O4 | C21 | 1.413061 |
| O4 | H67 | 0.963873 |
| O5 | C23 | 1.426917 |
| O5 | C34 | 1.328301 |
| O6 | C36 | 1.340815 |
| O6 | C29 | 1.370365 |
| O7 | C28 | 1.209592 |
| O8 | C29 | 1.212890 |
| O9 | C34 | 1.209276 |
| N10 | C41 | 1.322138 |
| N10 | C43 | 1.328282 |
| C11 | C13 | 1.560616 |
| C11 | C22 | 1.539122 |
| C11 | C12 | 1.557022 |
| C11 | C17 | 1.538580 |
| C12 | C14 | 1.554484 |
| C12 | H44 | 1.098029 |
| C12 | C16 | 1.526947 |
| C13 | C21 | 1.534689 |
| C13 | C15 | 1.539821 |
| C13 | H45 | 1.099692 |
| C14 | C19 | 1.540061 |
| C14 | C24 | 1.533477 |
| C14 | C23 | 1.535693 |
| C15 | C25 | 1.522147 |
| C15 | C18 | 1.538285 |
| C16 | H46 | 1.094408 |
| C16 | C18 | 1.521314 |
| C16 | H47 | 1.091433 |
| C17 | C20 | 1.522872 |
| C17 | H48 | 1.095952 |
| C17 | H49 | 1.092616 |
| C18 | H50 | 1.096412 |
| C19 | C20 | 1.514751 |
| C19 | H51 | 1.092544 |
| C20 | H52 | 1.092564 |
| C20 | H53 | 1.092966 |
| C21 | H54 | 1.096672 |
| C21 | C26 | 1.503105 |
| C22 | H56 | 1.088216 |
| C22 | H55 | 1.084582 |
| C22 | H57 | 1.088820 |
| C23 | H59 | 1.092418 |
| C23 | H58 | 1.090874 |
| C24 | H60 | 1.090502 |
| C24 | H61 | 1.086411 |
| C24 | H62 | 1.091522 |
| C25 | H63 | 1.088152 |
| C25 | H65 | 1.087743 |
| C25 | H64 | 1.090507 |
| C26 | C29 | 1.424777 |
| C26 | C27 | 1.365876 |
| C27 | C31 | 1.427488 |
| C28 | C30 | 1.475557 |
| C30 | H68 | 1.082255 |
| C30 | C33 | 1.511400 |
| C30 | C32 | 1.505985 |
| C31 | H69 | 1.080313 |
| C31 | C36 | 1.346295 |
| C32 | C33 | 1.480318 |
| C32 | H70 | 1.082310 |
| C32 | H71 | 1.081874 |
| C33 | H72 | 1.081810 |
| C33 | H73 | 1.082414 |
| C34 | C35 | 1.476021 |
| C35 | H74 | 1.082280 |
| C35 | C38 | 1.508888 |
| C35 | C37 | 1.509281 |
| C36 | C39 | 1.463022 |
| C37 | H76 | 1.081976 |
| C37 | H75 | 1.081978 |
| C37 | C38 | 1.481229 |
| C38 | H77 | 1.082105 |
| C38 | H78 | 1.082105 |
| C39 | C40 | 1.393921 |
| C39 | C41 | 1.395534 |
| C40 | H79 | 1.081788 |
| C40 | C42 | 1.383001 |
| C41 | H80 | 1.084577 |
| C42 | H81 | 1.081222 |
| C42 | C43 | 1.385542 |
| C43 | H82 | 1.083962 |
Solvation input
| CPCM Dielectric | -0.06494583Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.01113094 | Eh |
| Nuclear Repulsion | 5455.11065792 | Eh |
| Electronic Energy | -7468.12178886 | Eh |
| One Electron Energy | -13602.73744457 | Eh |
| Two Electron Energy | 6134.61565571 | Eh |
| Potential Energy | -4017.22987337 | Eh |
| Kinetic Energy | 2004.21874242 | Eh |
| Virial Ratio | 2.00438694 | |
| Dispersion correction | -0.055298120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.07652 | -40.48838 | -0.41186 |
| y | 13.03768 | -11.52688 | 1.51080 |
| z | -6.52969 | 5.78503 | -0.74467 |
| μ [Debye] | 4.40742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01113094 | Eh |
| Final Single Point Energy | -2013.06642906 | |
| CPCM Dielectric | -0.06494583 | Eh |
| Nuclear Repulsion | 5455.11065792 | Eh |
| Dispersion correction | -0.055298120 | Eh |
Report data
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