GENERAL INFO
| Title: | Afidopyropen_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351827 |
| 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 | 1.321809 |
| O1 | C15 | 1.458610 |
| O2 | C19 | 1.427598 |
| O2 | C28 | 1.335745 |
| O3 | C18 | 1.402085 |
| O3 | H66 | 0.960948 |
| O4 | C21 | 1.406531 |
| O4 | H67 | 0.963872 |
| O5 | C23 | 1.423870 |
| O5 | C34 | 1.339142 |
| O6 | C36 | 1.336709 |
| O6 | C29 | 1.377865 |
| O7 | C28 | 1.203573 |
| O8 | C29 | 1.203872 |
| O9 | C34 | 1.202039 |
| N10 | C41 | 1.322024 |
| N10 | C43 | 1.323882 |
| C11 | C13 | 1.559948 |
| C11 | C22 | 1.540686 |
| C11 | C12 | 1.557807 |
| C11 | C17 | 1.538033 |
| C12 | C14 | 1.554710 |
| C12 | H44 | 1.098766 |
| C12 | C16 | 1.527917 |
| C13 | C15 | 1.537940 |
| C13 | C21 | 1.535836 |
| C13 | H45 | 1.100459 |
| C14 | C19 | 1.538441 |
| C14 | C24 | 1.532849 |
| C14 | C23 | 1.540064 |
| C15 | C25 | 1.522062 |
| C15 | C18 | 1.536845 |
| C16 | H46 | 1.092508 |
| C16 | C18 | 1.517354 |
| C16 | H47 | 1.090636 |
| C17 | H48 | 1.096897 |
| C17 | C20 | 1.522627 |
| C17 | H49 | 1.092218 |
| C18 | H50 | 1.102898 |
| C19 | C20 | 1.516802 |
| C19 | H51 | 1.094902 |
| C20 | H52 | 1.092602 |
| C20 | H53 | 1.092174 |
| C21 | H54 | 1.098781 |
| C21 | C26 | 1.503438 |
| C22 | H55 | 1.088235 |
| C22 | H57 | 1.083754 |
| C22 | H56 | 1.088362 |
| C23 | H58 | 1.089725 |
| C23 | H59 | 1.091292 |
| C24 | H62 | 1.090599 |
| C24 | H61 | 1.090152 |
| C24 | H60 | 1.085695 |
| C25 | H65 | 1.088137 |
| C25 | H64 | 1.086252 |
| C25 | H63 | 1.088569 |
| C26 | C29 | 1.432463 |
| C26 | C27 | 1.360651 |
| C27 | C31 | 1.428596 |
| C28 | C30 | 1.478553 |
| C30 | H68 | 1.082194 |
| C30 | C32 | 1.505526 |
| C30 | C33 | 1.507785 |
| C31 | H69 | 1.079332 |
| C31 | C36 | 1.347717 |
| C32 | H70 | 1.081623 |
| C32 | C33 | 1.481554 |
| C32 | H71 | 1.081680 |
| C33 | H72 | 1.081361 |
| C33 | H73 | 1.080921 |
| C34 | C35 | 1.478991 |
| C35 | H74 | 1.082338 |
| C35 | C37 | 1.503183 |
| C35 | C38 | 1.511923 |
| C36 | C39 | 1.463948 |
| C37 | H75 | 1.081672 |
| C37 | H76 | 1.081487 |
| C37 | C38 | 1.481425 |
| C38 | H77 | 1.081524 |
| C38 | H78 | 1.081569 |
| C39 | C41 | 1.397393 |
| C39 | C40 | 1.392548 |
| C40 | H79 | 1.082352 |
| C40 | C42 | 1.380904 |
| C41 | H80 | 1.083272 |
| C42 | H81 | 1.080920 |
| C42 | C43 | 1.387706 |
| C43 | H82 | 1.084161 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96540678 | Eh |
| Nuclear Repulsion | 5426.41320987 | Eh |
| Electronic Energy | -7439.37861665 | Eh |
| One Electron Energy | -13545.76194993 | Eh |
| Two Electron Energy | 6106.38333328 | Eh |
| Potential Energy | -4017.29874017 | Eh |
| Kinetic Energy | 2004.33333339 | Eh |
| Virial Ratio | 2.00430671 | |
| Dispersion correction | -0.054638415 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.82696 | -44.03603 | -0.20907 |
| y | 7.18282 | -8.12450 | -0.94169 |
| z | -8.72499 | 7.07481 | -1.65018 |
| μ [Debye] | 4.85848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.96540678 | Eh |
| Final Single Point Energy | -2013.02004519 | |
| Nuclear Repulsion | 5426.41320987 | Eh |
| Dispersion correction | -0.054638415 | Eh |
Report data
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