GENERAL INFO
| Title: | Afidopyropen_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351798 |
| 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 | 1.317970 |
| O1 | C15 | 1.457992 |
| O2 | C28 | 1.326932 |
| O2 | C19 | 1.437133 |
| O3 | C18 | 1.407803 |
| O3 | H66 | 0.963031 |
| O4 | H67 | 0.963644 |
| O4 | C21 | 1.412769 |
| O5 | C23 | 1.430176 |
| O5 | C34 | 1.328300 |
| O6 | C29 | 1.370098 |
| O6 | C36 | 1.340884 |
| O7 | C28 | 1.209345 |
| O8 | C29 | 1.212835 |
| O9 | C34 | 1.208629 |
| N10 | C43 | 1.328154 |
| N10 | C41 | 1.322267 |
| C11 | C13 | 1.562091 |
| C11 | C22 | 1.538947 |
| C11 | C12 | 1.556884 |
| C11 | C17 | 1.537379 |
| C12 | C14 | 1.553225 |
| C12 | H44 | 1.098833 |
| C12 | C16 | 1.527334 |
| C13 | C15 | 1.541952 |
| C13 | C21 | 1.533862 |
| C13 | H45 | 1.099344 |
| C14 | C24 | 1.532917 |
| C14 | C19 | 1.539329 |
| C14 | C23 | 1.540128 |
| C15 | C25 | 1.522384 |
| C15 | C18 | 1.531333 |
| C16 | H47 | 1.090811 |
| C16 | H46 | 1.092506 |
| C16 | C18 | 1.521547 |
| C17 | H48 | 1.095975 |
| C17 | C20 | 1.522209 |
| C17 | H49 | 1.092628 |
| C18 | H50 | 1.101965 |
| C19 | C20 | 1.516945 |
| C19 | H51 | 1.093973 |
| C20 | H52 | 1.092588 |
| C20 | H53 | 1.092617 |
| C21 | C26 | 1.502667 |
| C21 | H54 | 1.096550 |
| C22 | H57 | 1.087960 |
| C22 | H56 | 1.084386 |
| C22 | H55 | 1.088583 |
| C23 | H59 | 1.089489 |
| C23 | H58 | 1.091496 |
| C24 | H60 | 1.089990 |
| C24 | H61 | 1.086776 |
| C24 | H62 | 1.090974 |
| C25 | H64 | 1.088591 |
| C25 | H63 | 1.087085 |
| C25 | H65 | 1.089168 |
| C26 | C27 | 1.365708 |
| C26 | C29 | 1.424786 |
| C27 | C31 | 1.427613 |
| C28 | C30 | 1.476747 |
| C30 | H68 | 1.082278 |
| C30 | C32 | 1.509176 |
| C30 | C33 | 1.508285 |
| C31 | H69 | 1.080154 |
| C31 | C36 | 1.346328 |
| C32 | H70 | 1.082313 |
| C32 | H71 | 1.081878 |
| C32 | C33 | 1.480178 |
| C33 | H72 | 1.081826 |
| C33 | H73 | 1.082293 |
| C34 | C35 | 1.476755 |
| C35 | H74 | 1.082090 |
| C35 | C37 | 1.511765 |
| C35 | C38 | 1.505988 |
| C36 | C39 | 1.462875 |
| C37 | C38 | 1.480308 |
| C37 | H75 | 1.081703 |
| C37 | H76 | 1.082284 |
| C38 | H78 | 1.081706 |
| C38 | H77 | 1.082156 |
| C39 | C40 | 1.393913 |
| C39 | C41 | 1.395191 |
| C40 | C42 | 1.382961 |
| C40 | H79 | 1.081828 |
| C41 | H80 | 1.084524 |
| C42 | H81 | 1.081174 |
| C42 | C43 | 1.385753 |
| C43 | H82 | 1.083918 |
Solvation input
| CPCM Dielectric | -0.06032917Eh |
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 | -2013.01149785 | Eh |
| Nuclear Repulsion | 5426.43775353 | Eh |
| Electronic Energy | -7439.44925138 | Eh |
| One Electron Energy | -13545.58063194 | Eh |
| Two Electron Energy | 6106.13138056 | Eh |
| Potential Energy | -4017.23239255 | Eh |
| Kinetic Energy | 2004.22089470 | Eh |
| Virial Ratio | 2.00438605 | |
| Dispersion correction | -0.053435595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.40025 | -41.11307 | 1.28719 |
| y | 10.85197 | -10.75422 | 0.09776 |
| z | -7.09163 | 6.50004 | -0.59159 |
| μ [Debye] | 3.60935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01149785 | Eh |
| Final Single Point Energy | -2013.06493345 | |
| CPCM Dielectric | -0.06032917 | Eh |
| Nuclear Repulsion | 5426.43775353 | Eh |
| Dispersion correction | -0.053435595 | Eh |
Report data
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