GENERAL INFO
| Title: | Afidopyropen_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351797 |
| 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 | 1.317785 |
| O1 | C15 | 1.460082 |
| O2 | C19 | 1.437532 |
| O2 | C28 | 1.324657 |
| O3 | C18 | 1.407611 |
| O3 | H66 | 0.963020 |
| O4 | H67 | 0.963675 |
| O4 | C21 | 1.412701 |
| O5 | C34 | 1.328722 |
| O5 | C23 | 1.431519 |
| O6 | C29 | 1.370586 |
| O6 | C36 | 1.340722 |
| O7 | C28 | 1.210271 |
| O8 | C29 | 1.212503 |
| O9 | C34 | 1.209525 |
| N10 | C41 | 1.321703 |
| N10 | C43 | 1.328369 |
| C11 | C13 | 1.561201 |
| C11 | C22 | 1.537269 |
| C11 | C12 | 1.554638 |
| C11 | C17 | 1.535250 |
| C12 | C14 | 1.562199 |
| C12 | H44 | 1.099807 |
| C12 | C16 | 1.530740 |
| C13 | C15 | 1.538069 |
| C13 | C21 | 1.533694 |
| C13 | H45 | 1.099822 |
| C14 | C19 | 1.542115 |
| C14 | C24 | 1.531483 |
| C14 | C23 | 1.544546 |
| C15 | C25 | 1.520271 |
| C15 | C18 | 1.537746 |
| C16 | H46 | 1.092603 |
| C16 | C18 | 1.517940 |
| C16 | H47 | 1.090668 |
| C17 | C20 | 1.518806 |
| C17 | H49 | 1.092595 |
| C17 | H48 | 1.096007 |
| C18 | H50 | 1.100791 |
| C19 | C20 | 1.518955 |
| C19 | H51 | 1.095306 |
| C20 | H52 | 1.092586 |
| C20 | H53 | 1.092554 |
| C21 | H54 | 1.096538 |
| C21 | C26 | 1.502945 |
| C22 | H55 | 1.084969 |
| C22 | H56 | 1.088094 |
| C22 | H57 | 1.088236 |
| C23 | H58 | 1.089530 |
| C23 | H59 | 1.090905 |
| C24 | H62 | 1.088043 |
| C24 | H60 | 1.090502 |
| C24 | H61 | 1.090624 |
| C25 | H63 | 1.088439 |
| C25 | H65 | 1.086804 |
| C25 | H64 | 1.089607 |
| C26 | C27 | 1.365886 |
| C26 | C29 | 1.425473 |
| C27 | C31 | 1.426873 |
| C28 | C30 | 1.477545 |
| C30 | C32 | 1.508555 |
| C30 | C33 | 1.511074 |
| C30 | H68 | 1.082344 |
| C31 | H69 | 1.080222 |
| C31 | C36 | 1.346850 |
| C32 | C33 | 1.481003 |
| C32 | H71 | 1.082191 |
| C32 | H70 | 1.081663 |
| C33 | H72 | 1.082115 |
| C33 | H73 | 1.082099 |
| C34 | C35 | 1.476682 |
| C35 | C37 | 1.510465 |
| C35 | C38 | 1.509201 |
| C35 | H74 | 1.082064 |
| C36 | C39 | 1.463017 |
| C37 | H75 | 1.081917 |
| C37 | H76 | 1.082139 |
| C37 | C38 | 1.479722 |
| C38 | H77 | 1.082342 |
| C38 | H78 | 1.081894 |
| C39 | C40 | 1.394022 |
| C39 | C41 | 1.396035 |
| C40 | H79 | 1.081631 |
| C40 | C42 | 1.383218 |
| C41 | H80 | 1.084549 |
| C42 | H81 | 1.081135 |
| C42 | C43 | 1.385190 |
| C43 | H82 | 1.083923 |
Solvation input
| CPCM Dielectric | -0.06416022Eh |
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 | -2013.00667007 | Eh |
| Nuclear Repulsion | 5402.96131292 | Eh |
| Electronic Energy | -7415.96798298 | Eh |
| One Electron Energy | -13498.58927317 | Eh |
| Two Electron Energy | 6082.62129019 | Eh |
| Potential Energy | -4017.21484372 | Eh |
| Kinetic Energy | 2004.20817365 | Eh |
| Virial Ratio | 2.00439001 | |
| Dispersion correction | -0.056445696 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.95046 | -48.22110 | 0.72936 |
| y | 10.31627 | -9.84150 | 0.47478 |
| z | -8.64575 | 7.09510 | -1.55064 |
| μ [Debye] | 4.51974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00667007 | Eh |
| Final Single Point Energy | -2013.06311577 | |
| CPCM Dielectric | -0.06416022 | Eh |
| Nuclear Repulsion | 5402.96131292 | Eh |
| Dispersion correction | -0.056445696 | Eh |
Report data
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