GENERAL INFO
| Title: | Afidopyropen_CONF274_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351782 |
| 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 | 1.318978 |
| O1 | C15 | 1.457798 |
| O2 | C19 | 1.437312 |
| O2 | C28 | 1.326319 |
| O3 | C18 | 1.411185 |
| O3 | H66 | 0.964498 |
| O4 | C21 | 1.415010 |
| O4 | H67 | 0.963814 |
| O5 | C23 | 1.429164 |
| O5 | C34 | 1.325940 |
| O6 | C36 | 1.343329 |
| O6 | C29 | 1.370791 |
| O7 | C28 | 1.212473 |
| O8 | C29 | 1.216519 |
| O9 | C34 | 1.212001 |
| N10 | C41 | 1.323416 |
| N10 | C43 | 1.329717 |
| C11 | C13 | 1.560877 |
| C11 | C22 | 1.539937 |
| C11 | C12 | 1.557270 |
| C11 | C17 | 1.537776 |
| C12 | C16 | 1.528137 |
| C12 | C14 | 1.553952 |
| C12 | H44 | 1.098392 |
| C13 | C15 | 1.538823 |
| C13 | C21 | 1.534947 |
| C13 | H45 | 1.099397 |
| C14 | C24 | 1.532335 |
| C14 | C19 | 1.538963 |
| C14 | C23 | 1.537044 |
| C15 | C25 | 1.522014 |
| C15 | C18 | 1.537602 |
| C16 | H46 | 1.093772 |
| C16 | H47 | 1.090013 |
| C16 | C18 | 1.520009 |
| C17 | C20 | 1.521810 |
| C17 | H49 | 1.092290 |
| C17 | H48 | 1.095815 |
| C18 | H50 | 1.096492 |
| C19 | C20 | 1.514929 |
| C19 | H51 | 1.092554 |
| C20 | H52 | 1.092494 |
| C20 | H53 | 1.092610 |
| C21 | H54 | 1.096328 |
| C21 | C26 | 1.503603 |
| C22 | H55 | 1.087814 |
| C22 | H57 | 1.083963 |
| C22 | H56 | 1.088813 |
| C23 | H58 | 1.092087 |
| C23 | H59 | 1.089146 |
| C24 | H61 | 1.086662 |
| C24 | H62 | 1.091594 |
| C24 | H60 | 1.090345 |
| C25 | H65 | 1.088059 |
| C25 | H64 | 1.087520 |
| C25 | H63 | 1.090201 |
| C26 | C29 | 1.423090 |
| C26 | C27 | 1.366869 |
| C27 | C31 | 1.426446 |
| C28 | C30 | 1.475195 |
| C30 | H68 | 1.081924 |
| C30 | C32 | 1.510077 |
| C30 | C33 | 1.509646 |
| C31 | H69 | 1.080129 |
| C31 | C36 | 1.346057 |
| C32 | C33 | 1.480670 |
| C32 | H71 | 1.081538 |
| C32 | H70 | 1.082099 |
| C33 | H72 | 1.081549 |
| C33 | H73 | 1.081476 |
| C34 | C35 | 1.474956 |
| C35 | C38 | 1.511455 |
| C35 | H74 | 1.081859 |
| C35 | C37 | 1.508979 |
| C36 | C39 | 1.462373 |
| C37 | C38 | 1.480545 |
| C37 | H76 | 1.081634 |
| C37 | H75 | 1.081613 |
| C38 | H77 | 1.082354 |
| C38 | H78 | 1.081570 |
| C39 | C40 | 1.393727 |
| C39 | C41 | 1.394560 |
| C40 | H79 | 1.081485 |
| C40 | C42 | 1.382893 |
| C41 | H80 | 1.083706 |
| C42 | H81 | 1.080788 |
| C42 | C43 | 1.384818 |
| C43 | H82 | 1.083121 |
Solvation input
| CPCM Dielectric | -0.08230737Eh |
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 | -2013.00208214 | Eh |
| Nuclear Repulsion | 5482.26755571 | Eh |
| Electronic Energy | -7495.26963785 | Eh |
| One Electron Energy | -13656.61553868 | Eh |
| Two Electron Energy | 6161.34590083 | Eh |
| Potential Energy | -4017.20023841 | Eh |
| Kinetic Energy | 2004.19815627 | Eh |
| Virial Ratio | 2.00439274 | |
| Dispersion correction | -0.055977620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.56541 | -41.76806 | 0.79735 |
| y | 16.09871 | -14.21868 | 1.88003 |
| z | -3.95137 | 4.02143 | 0.07005 |
| μ [Debye] | 5.19373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00208214 | Eh |
| Final Single Point Energy | -2013.05805976 | |
| CPCM Dielectric | -0.08230737 | Eh |
| Nuclear Repulsion | 5482.26755571 | Eh |
| Dispersion correction | -0.055977620 | Eh |
Report data
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