GENERAL INFO
| Title: | Afidopyropen_CONF287_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351779 |
| 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 | 1.318583 |
| O1 | C15 | 1.458872 |
| O2 | C28 | 1.325680 |
| O2 | C19 | 1.442059 |
| O3 | C18 | 1.411240 |
| O3 | H66 | 0.964295 |
| O4 | C21 | 1.415334 |
| O4 | H67 | 0.963676 |
| O5 | C23 | 1.432573 |
| O5 | C34 | 1.328644 |
| O6 | C36 | 1.343832 |
| O6 | C29 | 1.371335 |
| O7 | C28 | 1.212544 |
| O8 | C29 | 1.216190 |
| O9 | C34 | 1.212020 |
| N10 | C41 | 1.323465 |
| N10 | C43 | 1.329705 |
| C11 | C13 | 1.561461 |
| C11 | C22 | 1.537836 |
| C11 | C12 | 1.554174 |
| C11 | C17 | 1.534850 |
| C12 | C14 | 1.563014 |
| C12 | H44 | 1.099776 |
| C12 | C16 | 1.531077 |
| C13 | C15 | 1.537776 |
| C13 | C21 | 1.533308 |
| C13 | H45 | 1.099411 |
| C14 | C24 | 1.531626 |
| C14 | C19 | 1.542557 |
| C14 | C23 | 1.543198 |
| C15 | C25 | 1.521059 |
| C15 | C18 | 1.537156 |
| C16 | H46 | 1.093704 |
| C16 | C18 | 1.521296 |
| C16 | H47 | 1.090355 |
| C17 | C20 | 1.518402 |
| C17 | H49 | 1.092256 |
| C17 | H48 | 1.095736 |
| C18 | H50 | 1.095796 |
| C19 | C20 | 1.519037 |
| C19 | H51 | 1.095101 |
| C20 | H52 | 1.092225 |
| C20 | H53 | 1.091866 |
| C21 | H54 | 1.095758 |
| C21 | C26 | 1.502781 |
| C22 | H55 | 1.088001 |
| C22 | H57 | 1.084358 |
| C22 | H56 | 1.088140 |
| C23 | H58 | 1.088993 |
| C23 | H59 | 1.090655 |
| C24 | H61 | 1.090213 |
| C24 | H62 | 1.087438 |
| C24 | H60 | 1.090173 |
| C25 | H65 | 1.086747 |
| C25 | H64 | 1.090108 |
| C25 | H63 | 1.088005 |
| C26 | C29 | 1.422841 |
| C26 | C27 | 1.367009 |
| C27 | C31 | 1.426990 |
| C28 | C30 | 1.476324 |
| C30 | H68 | 1.082100 |
| C30 | C32 | 1.514145 |
| C30 | C33 | 1.503064 |
| C31 | H69 | 1.080101 |
| C31 | C36 | 1.346261 |
| C32 | H70 | 1.082144 |
| C32 | H71 | 1.081463 |
| C32 | C33 | 1.480751 |
| C33 | H72 | 1.081528 |
| C33 | H73 | 1.081941 |
| C34 | C35 | 1.474389 |
| C35 | H74 | 1.081803 |
| C35 | C38 | 1.511376 |
| C35 | C37 | 1.509073 |
| C36 | C39 | 1.462464 |
| C37 | H75 | 1.081148 |
| C37 | H76 | 1.082182 |
| C37 | C38 | 1.478989 |
| C38 | H77 | 1.082067 |
| C38 | H78 | 1.081400 |
| C39 | C40 | 1.393824 |
| C39 | C41 | 1.394625 |
| C40 | H79 | 1.081419 |
| C40 | C42 | 1.382828 |
| C41 | H80 | 1.083762 |
| C42 | H81 | 1.080801 |
| C42 | C43 | 1.384723 |
| C43 | H82 | 1.083166 |
Solvation input
| CPCM Dielectric | -0.08345046Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.00173245 | Eh |
| Nuclear Repulsion | 5375.78781014 | Eh |
| Electronic Energy | -7388.78954259 | Eh |
| One Electron Energy | -13444.68945548 | Eh |
| Two Electron Energy | 6055.89991289 | Eh |
| Potential Energy | -4017.19205824 | Eh |
| Kinetic Energy | 2004.19032579 | Eh |
| Virial Ratio | 2.00439649 | |
| Dispersion correction | -0.055025931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.36314 | -47.92347 | 1.43967 |
| y | 11.47606 | -9.37386 | 2.10220 |
| z | -7.51307 | 5.47128 | -2.04179 |
| μ [Debye] | 8.29919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00173245 | Eh |
| Final Single Point Energy | -2013.05675838 | |
| CPCM Dielectric | -0.08345046 | Eh |
| Nuclear Repulsion | 5375.78781014 | Eh |
| Dispersion correction | -0.055025931 | Eh |
Report data
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