GENERAL INFO
| Title: | Afidopyropen_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351805 |
| 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 | 1.318111 |
| O1 | C15 | 1.459732 |
| O2 | C28 | 1.328792 |
| O2 | C19 | 1.435843 |
| O3 | C18 | 1.407056 |
| O3 | H66 | 0.963241 |
| O4 | C21 | 1.412964 |
| O4 | H67 | 0.963846 |
| O5 | C23 | 1.426959 |
| O5 | C34 | 1.327749 |
| O6 | C36 | 1.340574 |
| O6 | C29 | 1.370268 |
| O7 | C28 | 1.209741 |
| O8 | C29 | 1.212471 |
| O9 | C34 | 1.209482 |
| N10 | C41 | 1.324456 |
| N10 | C43 | 1.326516 |
| C11 | C13 | 1.560961 |
| C11 | C22 | 1.539064 |
| C11 | C12 | 1.557675 |
| C11 | C17 | 1.538281 |
| C12 | C16 | 1.526892 |
| C12 | C14 | 1.554482 |
| C12 | H44 | 1.097804 |
| C13 | C15 | 1.539111 |
| C13 | C21 | 1.534764 |
| C13 | H45 | 1.099727 |
| C14 | C24 | 1.533412 |
| C14 | C19 | 1.540126 |
| C14 | C23 | 1.535548 |
| C15 | C18 | 1.538219 |
| C15 | C25 | 1.520992 |
| C16 | H47 | 1.091280 |
| C16 | C18 | 1.518023 |
| C16 | H46 | 1.093042 |
| C17 | C20 | 1.523048 |
| C17 | H49 | 1.092658 |
| C17 | H48 | 1.096035 |
| C18 | H50 | 1.101075 |
| C19 | C20 | 1.514963 |
| C19 | H51 | 1.092624 |
| C20 | H52 | 1.092530 |
| C20 | H53 | 1.092960 |
| C21 | H54 | 1.096733 |
| C21 | C26 | 1.503584 |
| C22 | H57 | 1.088156 |
| C22 | H56 | 1.084597 |
| C22 | H55 | 1.088766 |
| C23 | H58 | 1.090868 |
| C23 | H59 | 1.092251 |
| C24 | H60 | 1.086731 |
| C24 | H61 | 1.091716 |
| C24 | H62 | 1.090881 |
| C25 | H63 | 1.088493 |
| C25 | H65 | 1.087285 |
| C25 | H64 | 1.089653 |
| C26 | C29 | 1.425299 |
| C26 | C27 | 1.365496 |
| C27 | C31 | 1.426960 |
| C28 | C30 | 1.475738 |
| C30 | H68 | 1.082272 |
| C30 | C33 | 1.511978 |
| C30 | C32 | 1.505989 |
| C31 | H69 | 1.080128 |
| C31 | C36 | 1.346860 |
| C32 | C33 | 1.480373 |
| C32 | H70 | 1.082287 |
| C32 | H71 | 1.081852 |
| C33 | H72 | 1.081812 |
| C33 | H73 | 1.082482 |
| C34 | C35 | 1.476101 |
| C35 | H74 | 1.082364 |
| C35 | C38 | 1.509089 |
| C35 | C37 | 1.509432 |
| C36 | C39 | 1.464028 |
| C37 | H76 | 1.082430 |
| C37 | H75 | 1.082408 |
| C37 | C38 | 1.481732 |
| C38 | H77 | 1.082574 |
| C38 | H78 | 1.082551 |
| C39 | C41 | 1.396634 |
| C39 | C40 | 1.394280 |
| C40 | H79 | 1.082065 |
| C40 | C42 | 1.381251 |
| C41 | H80 | 1.083238 |
| C42 | H81 | 1.081144 |
| C42 | C43 | 1.386626 |
| C43 | H82 | 1.084056 |
Solvation input
| CPCM Dielectric | -0.06373070Eh |
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 | -2013.01123830 | Eh |
| Nuclear Repulsion | 5453.91008223 | Eh |
| Electronic Energy | -7466.92132052 | Eh |
| One Electron Energy | -13600.19349372 | Eh |
| Two Electron Energy | 6133.27217320 | Eh |
| Potential Energy | -4017.21759512 | Eh |
| Kinetic Energy | 2004.20635682 | Eh |
| Virial Ratio | 2.00439320 | |
| Dispersion correction | -0.055317975 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.20005 | -40.92403 | -0.72397 |
| y | 10.53915 | -10.83628 | -0.29713 |
| z | -9.16016 | 6.93774 | -2.22242 |
| μ [Debye] | 5.98893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.0112383 | Eh |
| Final Single Point Energy | -2013.06655627 | |
| CPCM Dielectric | -0.0637307 | Eh |
| Nuclear Repulsion | 5453.91008223 | Eh |
| Dispersion correction | -0.055317975 | Eh |
Report data
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