GENERAL INFO
| Title: | Afidopyropen_CONF223_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351813 |
| 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 | 1.318031 |
| O1 | C15 | 1.458195 |
| O2 | C19 | 1.436139 |
| O2 | C28 | 1.326849 |
| O3 | C18 | 1.407389 |
| O3 | H66 | 0.963738 |
| O4 | C21 | 1.412800 |
| O4 | H67 | 0.963766 |
| O5 | C34 | 1.329045 |
| O5 | C23 | 1.429954 |
| O6 | C29 | 1.370412 |
| O6 | C36 | 1.340871 |
| O7 | C28 | 1.209436 |
| O8 | C29 | 1.212972 |
| O9 | C34 | 1.208874 |
| N10 | C41 | 1.323822 |
| N10 | C43 | 1.327007 |
| C11 | C13 | 1.561524 |
| C11 | C22 | 1.537584 |
| C11 | C17 | 1.537129 |
| C11 | C12 | 1.554652 |
| C12 | H44 | 1.097689 |
| C12 | C16 | 1.528329 |
| C12 | C14 | 1.553820 |
| C13 | C15 | 1.540226 |
| C13 | C21 | 1.532665 |
| C13 | H45 | 1.099663 |
| C14 | C19 | 1.540099 |
| C14 | C24 | 1.533417 |
| C14 | C23 | 1.539359 |
| C15 | C25 | 1.522147 |
| C15 | C18 | 1.539091 |
| C16 | H47 | 1.090345 |
| C16 | H46 | 1.094177 |
| C16 | C18 | 1.521455 |
| C17 | C20 | 1.521623 |
| C17 | H49 | 1.092591 |
| C17 | H48 | 1.095877 |
| C18 | H50 | 1.096760 |
| C19 | C20 | 1.517009 |
| C19 | H51 | 1.094578 |
| C20 | H52 | 1.092797 |
| C20 | H53 | 1.092148 |
| C21 | C26 | 1.501995 |
| C21 | H54 | 1.096568 |
| C22 | H55 | 1.088369 |
| C22 | H57 | 1.085008 |
| C22 | H56 | 1.088655 |
| C23 | H58 | 1.091870 |
| C23 | H59 | 1.089569 |
| C24 | H61 | 1.087253 |
| C24 | H62 | 1.091728 |
| C24 | H60 | 1.090295 |
| C25 | H64 | 1.088192 |
| C25 | H63 | 1.087670 |
| C25 | H65 | 1.090373 |
| C26 | C29 | 1.425028 |
| C26 | C27 | 1.365972 |
| C27 | C31 | 1.427742 |
| C28 | C30 | 1.477331 |
| C30 | C33 | 1.509633 |
| C30 | C32 | 1.508494 |
| C30 | H68 | 1.082340 |
| C31 | H69 | 1.080518 |
| C31 | C36 | 1.346429 |
| C32 | H71 | 1.082052 |
| C32 | H70 | 1.082013 |
| C32 | C33 | 1.481443 |
| C33 | H72 | 1.081970 |
| C33 | H73 | 1.081988 |
| C34 | C35 | 1.476127 |
| C35 | H74 | 1.082357 |
| C35 | C37 | 1.512122 |
| C35 | C38 | 1.505396 |
| C36 | C39 | 1.463174 |
| C37 | C38 | 1.480508 |
| C37 | H75 | 1.081780 |
| C37 | H76 | 1.082552 |
| C38 | H77 | 1.082330 |
| C38 | H78 | 1.081861 |
| C39 | C41 | 1.396189 |
| C39 | C40 | 1.393058 |
| C40 | C42 | 1.381868 |
| C40 | H79 | 1.082495 |
| C41 | H80 | 1.083770 |
| C42 | C43 | 1.386544 |
| C42 | H81 | 1.081137 |
| C43 | H82 | 1.084046 |
Solvation input
| CPCM Dielectric | -0.06616465Eh |
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 | -2013.00993714 | Eh |
| Nuclear Repulsion | 5445.37655867 | Eh |
| Electronic Energy | -7458.38649580 | Eh |
| One Electron Energy | -13582.67033330 | Eh |
| Two Electron Energy | 6124.28383750 | Eh |
| Potential Energy | -4017.21971306 | Eh |
| Kinetic Energy | 2004.20977592 | Eh |
| Virial Ratio | 2.00439084 | |
| Dispersion correction | -0.054468081 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.94395 | -41.47311 | 1.47083 |
| y | 10.63978 | -10.95431 | -0.31453 |
| z | -12.09836 | 10.00731 | -2.09105 |
| μ [Debye] | 6.54719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00993714 | Eh |
| Final Single Point Energy | -2013.06440522 | |
| CPCM Dielectric | -0.06616465 | Eh |
| Nuclear Repulsion | 5445.37655867 | Eh |
| Dispersion correction | -0.054468081 | Eh |
Report data
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