GENERAL INFO
| Title: | Afidopyropen_CONF306_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351776 |
| 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 | 1.318672 |
| O1 | C15 | 1.457216 |
| O2 | C19 | 1.436840 |
| O2 | C28 | 1.327090 |
| O3 | C18 | 1.410828 |
| O3 | H66 | 0.964324 |
| O4 | C21 | 1.414929 |
| O4 | H67 | 0.963820 |
| O5 | C23 | 1.429233 |
| O5 | C34 | 1.326518 |
| O6 | C36 | 1.343400 |
| O6 | C29 | 1.371993 |
| O7 | C28 | 1.212371 |
| O8 | C29 | 1.216034 |
| O9 | C34 | 1.211903 |
| N10 | C41 | 1.325261 |
| N10 | C43 | 1.328535 |
| C11 | C13 | 1.561320 |
| C11 | C22 | 1.539615 |
| C11 | C12 | 1.557190 |
| C11 | C17 | 1.537900 |
| C12 | C16 | 1.528314 |
| C12 | C14 | 1.553508 |
| C12 | H44 | 1.098364 |
| C13 | C15 | 1.538777 |
| C13 | C21 | 1.534873 |
| C13 | H45 | 1.099479 |
| C14 | C24 | 1.532274 |
| C14 | C19 | 1.539146 |
| C14 | C23 | 1.537398 |
| C15 | C25 | 1.522184 |
| C15 | C18 | 1.537836 |
| C16 | H46 | 1.093834 |
| C16 | H47 | 1.090138 |
| C16 | C18 | 1.520079 |
| C17 | C20 | 1.521941 |
| C17 | H49 | 1.092363 |
| C17 | H48 | 1.095601 |
| C18 | H50 | 1.096285 |
| C19 | C20 | 1.514411 |
| C19 | H51 | 1.092441 |
| C20 | H52 | 1.092580 |
| C20 | H53 | 1.092559 |
| C21 | H54 | 1.096288 |
| C21 | C26 | 1.504098 |
| C22 | H57 | 1.087854 |
| C22 | H56 | 1.084178 |
| C22 | H55 | 1.088901 |
| C23 | H58 | 1.092112 |
| C23 | H59 | 1.089102 |
| C24 | H60 | 1.086685 |
| C24 | H61 | 1.091942 |
| C24 | H62 | 1.090648 |
| C25 | H63 | 1.088273 |
| C25 | H65 | 1.087369 |
| C25 | H64 | 1.090247 |
| C26 | C29 | 1.423207 |
| C26 | C27 | 1.366839 |
| C27 | C31 | 1.426581 |
| C28 | C30 | 1.474935 |
| C30 | H68 | 1.082001 |
| C30 | C32 | 1.509658 |
| C30 | C33 | 1.509490 |
| C31 | H69 | 1.080292 |
| C31 | C36 | 1.345599 |
| C32 | C33 | 1.480763 |
| C32 | H71 | 1.081555 |
| C32 | H70 | 1.082108 |
| C33 | H72 | 1.081564 |
| C33 | H73 | 1.081546 |
| C34 | C35 | 1.475101 |
| C35 | C38 | 1.511497 |
| C35 | H74 | 1.081921 |
| C35 | C37 | 1.508606 |
| C36 | C39 | 1.462953 |
| C37 | C38 | 1.480659 |
| C37 | H76 | 1.081512 |
| C37 | H75 | 1.081653 |
| C38 | H77 | 1.082382 |
| C38 | H78 | 1.081573 |
| C39 | C41 | 1.395110 |
| C39 | C40 | 1.393358 |
| C40 | H79 | 1.082215 |
| C40 | C42 | 1.381597 |
| C41 | H80 | 1.082935 |
| C42 | H81 | 1.080749 |
| C42 | C43 | 1.385801 |
| C43 | H82 | 1.083271 |
Solvation input
| CPCM Dielectric | -0.08417837Eh |
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 | -2013.00183847 | Eh |
| Nuclear Repulsion | 5484.55899098 | Eh |
| Electronic Energy | -7497.56082945 | Eh |
| One Electron Energy | -13661.06786355 | Eh |
| Two Electron Energy | 6163.50703411 | Eh |
| Potential Energy | -4017.19544704 | Eh |
| Kinetic Energy | 2004.19360858 | Eh |
| Virial Ratio | 2.00439490 | |
| Dispersion correction | -0.056029855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.90679 | -42.27806 | 1.62873 |
| y | 13.63128 | -13.27489 | 0.35639 |
| z | -6.33201 | 4.98146 | -1.35055 |
| μ [Debye] | 5.45378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00183847 | Eh |
| Final Single Point Energy | -2013.05786832 | |
| CPCM Dielectric | -0.08417837 | Eh |
| Nuclear Repulsion | 5484.55899098 | Eh |
| Dispersion correction | -0.056029855 | Eh |
Report data
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