GENERAL INFO
| Title: | Afidopyropen_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351772 |
| 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 | 1.318611 |
| O1 | C15 | 1.460337 |
| O2 | C19 | 1.435441 |
| O2 | C28 | 1.324681 |
| O3 | C18 | 1.411181 |
| O3 | H66 | 0.963213 |
| O4 | C21 | 1.414971 |
| O4 | H67 | 0.963648 |
| O5 | C23 | 1.431785 |
| O5 | C34 | 1.330942 |
| O6 | C36 | 1.343472 |
| O6 | C29 | 1.370933 |
| O7 | C28 | 1.213065 |
| O8 | C29 | 1.216238 |
| O9 | C34 | 1.211515 |
| N10 | C43 | 1.329676 |
| N10 | C41 | 1.323491 |
| C11 | C22 | 1.539992 |
| C11 | C13 | 1.560283 |
| C11 | C12 | 1.557795 |
| C11 | C17 | 1.537094 |
| C12 | C14 | 1.555963 |
| C12 | H44 | 1.098220 |
| C12 | C16 | 1.528313 |
| C13 | C15 | 1.538015 |
| C13 | C21 | 1.534261 |
| C13 | H45 | 1.099287 |
| C14 | C24 | 1.533368 |
| C14 | C19 | 1.537945 |
| C14 | C23 | 1.539871 |
| C15 | C18 | 1.538540 |
| C15 | C25 | 1.520900 |
| C16 | H46 | 1.092551 |
| C16 | C18 | 1.518115 |
| C16 | H47 | 1.090946 |
| C17 | C20 | 1.521241 |
| C17 | H49 | 1.092231 |
| C17 | H48 | 1.095865 |
| C18 | H50 | 1.099941 |
| C19 | C20 | 1.515504 |
| C19 | H51 | 1.094530 |
| C20 | H52 | 1.092304 |
| C20 | H53 | 1.092292 |
| C21 | H54 | 1.096158 |
| C21 | C26 | 1.503229 |
| C22 | H55 | 1.087904 |
| C22 | H57 | 1.084211 |
| C22 | H56 | 1.088604 |
| C23 | H59 | 1.089574 |
| C23 | H58 | 1.089297 |
| C24 | H60 | 1.086371 |
| C24 | H61 | 1.091204 |
| C24 | H62 | 1.090053 |
| C25 | H65 | 1.088269 |
| C25 | H64 | 1.086668 |
| C25 | H63 | 1.089205 |
| C26 | C29 | 1.423069 |
| C26 | C27 | 1.366683 |
| C27 | C31 | 1.426664 |
| C28 | C30 | 1.474764 |
| C30 | C33 | 1.508847 |
| C30 | C32 | 1.510543 |
| C30 | H68 | 1.081980 |
| C31 | H69 | 1.080094 |
| C31 | C36 | 1.346431 |
| C32 | H70 | 1.081915 |
| C32 | C33 | 1.480994 |
| C32 | H71 | 1.081617 |
| C33 | H72 | 1.081663 |
| C33 | H73 | 1.081560 |
| C34 | C35 | 1.474144 |
| C35 | C38 | 1.512858 |
| C35 | C37 | 1.506182 |
| C35 | H74 | 1.081884 |
| C36 | C39 | 1.462809 |
| C37 | C38 | 1.479752 |
| C37 | H75 | 1.081490 |
| C37 | H76 | 1.082040 |
| C38 | H77 | 1.082165 |
| C38 | H78 | 1.081384 |
| C39 | C40 | 1.393854 |
| C39 | C41 | 1.394853 |
| C40 | H79 | 1.081339 |
| C40 | C42 | 1.382976 |
| C41 | H80 | 1.083626 |
| C42 | C43 | 1.384607 |
| C42 | H81 | 1.080761 |
| C43 | H82 | 1.083168 |
Solvation input
| CPCM Dielectric | -0.07674182Eh |
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 | -2013.00430328 | Eh |
| Nuclear Repulsion | 5436.40734245 | Eh |
| Electronic Energy | -7449.41164572 | Eh |
| One Electron Energy | -13565.65968100 | Eh |
| Two Electron Energy | 6116.24803527 | Eh |
| Potential Energy | -4017.19683418 | Eh |
| Kinetic Energy | 2004.19253090 | Eh |
| Virial Ratio | 2.00439667 | |
| Dispersion correction | -0.055243685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.57476 | -43.55287 | -0.97811 |
| y | 12.05864 | -11.83179 | 0.22685 |
| z | -8.25293 | 6.52477 | -1.72815 |
| μ [Debye] | 5.08021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00430328 | Eh |
| Final Single Point Energy | -2013.05954696 | |
| CPCM Dielectric | -0.07674182 | Eh |
| Nuclear Repulsion | 5436.40734245 | Eh |
| Dispersion correction | -0.055243685 | Eh |
Report data
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