GENERAL INFO
| Title: | Afidopyropen_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351819 |
| 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 | 1.318171 |
| O1 | C15 | 1.458916 |
| O2 | C28 | 1.327875 |
| O2 | C19 | 1.437002 |
| O3 | C18 | 1.407294 |
| O3 | H66 | 0.963203 |
| O4 | C21 | 1.412643 |
| O4 | H67 | 0.963994 |
| O5 | C23 | 1.428112 |
| O5 | C34 | 1.327499 |
| O6 | C36 | 1.340742 |
| O6 | C29 | 1.370605 |
| O7 | C28 | 1.209434 |
| O8 | C29 | 1.212823 |
| O9 | C34 | 1.208788 |
| N10 | C41 | 1.324527 |
| N10 | C43 | 1.326464 |
| C11 | C13 | 1.561318 |
| C11 | C22 | 1.539094 |
| C11 | C12 | 1.558640 |
| C11 | C17 | 1.537460 |
| C12 | C16 | 1.528251 |
| C12 | C14 | 1.553877 |
| C12 | H44 | 1.098610 |
| C13 | C15 | 1.539549 |
| C13 | C21 | 1.535533 |
| C13 | H45 | 1.099664 |
| C14 | C19 | 1.539876 |
| C14 | C24 | 1.531809 |
| C14 | C23 | 1.538949 |
| C15 | C25 | 1.521751 |
| C15 | C18 | 1.538465 |
| C16 | H47 | 1.090129 |
| C16 | H46 | 1.092497 |
| C16 | C18 | 1.517584 |
| C17 | C20 | 1.522473 |
| C17 | H49 | 1.092561 |
| C17 | H48 | 1.096250 |
| C18 | H50 | 1.101167 |
| C19 | C20 | 1.514716 |
| C19 | H51 | 1.092283 |
| C20 | H52 | 1.092475 |
| C20 | H53 | 1.093104 |
| C21 | H54 | 1.096706 |
| C21 | C26 | 1.504188 |
| C22 | H56 | 1.087778 |
| C22 | H55 | 1.084709 |
| C22 | H57 | 1.088652 |
| C23 | H59 | 1.089269 |
| C23 | H58 | 1.092087 |
| C24 | H60 | 1.090636 |
| C24 | H62 | 1.091161 |
| C24 | H61 | 1.086866 |
| C25 | H65 | 1.088436 |
| C25 | H64 | 1.087390 |
| C25 | H63 | 1.089678 |
| C26 | C29 | 1.425393 |
| C26 | C27 | 1.365326 |
| C27 | C31 | 1.426817 |
| C28 | C30 | 1.476300 |
| C30 | C32 | 1.508004 |
| C30 | H68 | 1.082253 |
| C30 | C33 | 1.509711 |
| C31 | H69 | 1.080005 |
| C31 | C36 | 1.346854 |
| C32 | H71 | 1.081876 |
| C32 | H70 | 1.082323 |
| C32 | C33 | 1.480191 |
| C33 | H72 | 1.081800 |
| C33 | H73 | 1.082325 |
| C34 | C35 | 1.477214 |
| C35 | C37 | 1.508182 |
| C35 | H74 | 1.082281 |
| C35 | C38 | 1.511265 |
| C36 | C39 | 1.464218 |
| C37 | H75 | 1.082069 |
| C37 | H76 | 1.081837 |
| C37 | C38 | 1.481188 |
| C38 | H77 | 1.082475 |
| C38 | H78 | 1.081989 |
| C39 | C41 | 1.396682 |
| C39 | C40 | 1.394347 |
| C40 | H79 | 1.081990 |
| C40 | C42 | 1.381113 |
| C41 | H80 | 1.083201 |
| C42 | H81 | 1.081119 |
| C42 | C43 | 1.386661 |
| C43 | H82 | 1.084024 |
Solvation input
| CPCM Dielectric | -0.06332252Eh |
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 | -2013.01005570 | Eh |
| Nuclear Repulsion | 5466.67716633 | Eh |
| Electronic Energy | -7479.68722203 | Eh |
| One Electron Energy | -13625.73612982 | Eh |
| Two Electron Energy | 6146.04890779 | Eh |
| Potential Energy | -4017.21631045 | Eh |
| Kinetic Energy | 2004.20625474 | Eh |
| Virial Ratio | 2.00439266 | |
| Dispersion correction | -0.055247133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.64363 | -42.94235 | 0.70128 |
| y | 11.03142 | -11.36687 | -0.33544 |
| z | -5.90496 | 4.49548 | -1.40948 |
| μ [Debye] | 4.09139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.0100557 | Eh |
| Final Single Point Energy | -2013.06530284 | |
| CPCM Dielectric | -0.06332252 | Eh |
| Nuclear Repulsion | 5466.67716633 | Eh |
| Dispersion correction | -0.055247133 | Eh |
Report data
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