GENERAL INFO
| Title: | Afidopyropen_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351807 |
| 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 | 1.317688 |
| O1 | C15 | 1.456384 |
| O2 | C19 | 1.433752 |
| O2 | C28 | 1.327060 |
| O3 | H66 | 0.963667 |
| O3 | C18 | 1.407656 |
| O4 | C21 | 1.412781 |
| O4 | H67 | 0.963854 |
| O5 | C23 | 1.429892 |
| O5 | C34 | 1.331832 |
| O6 | C36 | 1.341106 |
| O6 | C29 | 1.370322 |
| O7 | C28 | 1.209871 |
| O8 | C29 | 1.212766 |
| O9 | C34 | 1.208942 |
| N10 | C43 | 1.328262 |
| N10 | C41 | 1.322191 |
| C11 | C22 | 1.539862 |
| C11 | C13 | 1.560911 |
| C11 | C12 | 1.558191 |
| C11 | C17 | 1.537417 |
| C12 | C14 | 1.556655 |
| C12 | H44 | 1.098491 |
| C12 | C16 | 1.528602 |
| C13 | C15 | 1.538556 |
| C13 | C21 | 1.535003 |
| C13 | H45 | 1.099486 |
| C14 | C24 | 1.533172 |
| C14 | C19 | 1.538228 |
| C14 | C23 | 1.540093 |
| C15 | C25 | 1.522525 |
| C15 | C18 | 1.537714 |
| C16 | H46 | 1.094014 |
| C16 | C18 | 1.521473 |
| C16 | H47 | 1.091219 |
| C17 | C20 | 1.521642 |
| C17 | H49 | 1.092488 |
| C17 | H48 | 1.096088 |
| C18 | H50 | 1.096123 |
| C19 | C20 | 1.516105 |
| C19 | H51 | 1.094623 |
| C20 | H52 | 1.092616 |
| C20 | H53 | 1.092565 |
| C21 | H54 | 1.096833 |
| C21 | C26 | 1.503441 |
| C22 | H57 | 1.088220 |
| C22 | H56 | 1.084561 |
| C22 | H55 | 1.088859 |
| C23 | H59 | 1.090212 |
| C23 | H58 | 1.089573 |
| C24 | H62 | 1.086514 |
| C24 | H60 | 1.091475 |
| C24 | H61 | 1.090641 |
| C25 | H63 | 1.088453 |
| C25 | H65 | 1.087295 |
| C25 | H64 | 1.090474 |
| C26 | C29 | 1.424986 |
| C26 | C27 | 1.365671 |
| C27 | C31 | 1.427620 |
| C28 | C30 | 1.476276 |
| C30 | C33 | 1.508461 |
| C30 | C32 | 1.509398 |
| C30 | H68 | 1.082346 |
| C31 | H69 | 1.080277 |
| C31 | C36 | 1.346466 |
| C32 | H70 | 1.081862 |
| C32 | C33 | 1.481462 |
| C32 | H71 | 1.082012 |
| C33 | H72 | 1.082123 |
| C33 | H73 | 1.081922 |
| C34 | C35 | 1.475601 |
| C35 | C38 | 1.512326 |
| C35 | C37 | 1.505994 |
| C35 | H74 | 1.082457 |
| C36 | C39 | 1.463295 |
| C37 | C38 | 1.480071 |
| C37 | H75 | 1.082029 |
| C37 | H76 | 1.082407 |
| C38 | H77 | 1.082448 |
| C38 | H78 | 1.081819 |
| C39 | C40 | 1.394031 |
| C39 | C41 | 1.395674 |
| C40 | H79 | 1.081729 |
| C40 | C42 | 1.383107 |
| C41 | H80 | 1.084449 |
| C42 | C43 | 1.385414 |
| C42 | H81 | 1.081188 |
| C43 | H82 | 1.084005 |
Solvation input
| CPCM Dielectric | -0.06447167Eh |
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 | -2013.01081552 | Eh |
| Nuclear Repulsion | 5434.30905912 | Eh |
| Electronic Energy | -7447.31987463 | Eh |
| One Electron Energy | -13561.49858800 | Eh |
| Two Electron Energy | 6114.17871336 | Eh |
| Potential Energy | -4017.21895383 | Eh |
| Kinetic Energy | 2004.20813831 | Eh |
| Virial Ratio | 2.00439210 | |
| Dispersion correction | -0.055150402 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.50332 | -43.61519 | -0.11187 |
| y | 13.29443 | -12.00011 | 1.29433 |
| z | -8.36766 | 6.66013 | -1.70753 |
| μ [Debye] | 5.45360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01081552 | Eh |
| Final Single Point Energy | -2013.06596592 | |
| CPCM Dielectric | -0.06447167 | Eh |
| Nuclear Repulsion | 5434.30905912 | Eh |
| Dispersion correction | -0.055150402 | Eh |
Report data
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