GENERAL INFO
| Title: | Afidopyropen_CONF61_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351824 |
| 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 | 1.320738 |
| O1 | C15 | 1.458679 |
| O2 | C28 | 1.334833 |
| O2 | C19 | 1.431829 |
| O3 | C18 | 1.400663 |
| O3 | H66 | 0.960454 |
| O4 | C21 | 1.406821 |
| O4 | H67 | 0.963730 |
| O5 | C23 | 1.420298 |
| O5 | C34 | 1.336881 |
| O6 | C36 | 1.337438 |
| O6 | C29 | 1.377779 |
| O7 | C28 | 1.202454 |
| O8 | C29 | 1.204593 |
| O9 | C34 | 1.200891 |
| N10 | C41 | 1.319502 |
| N10 | C43 | 1.325641 |
| C11 | C13 | 1.559851 |
| C11 | C22 | 1.540936 |
| C11 | C12 | 1.557333 |
| C11 | C17 | 1.537654 |
| C12 | C16 | 1.528815 |
| C12 | C14 | 1.553546 |
| C12 | H44 | 1.099546 |
| C13 | C15 | 1.538452 |
| C13 | C21 | 1.536005 |
| C13 | H45 | 1.100873 |
| C14 | C19 | 1.541199 |
| C14 | C24 | 1.532338 |
| C14 | C23 | 1.538960 |
| C15 | C25 | 1.521933 |
| C15 | C18 | 1.537717 |
| C16 | H47 | 1.090210 |
| C16 | H46 | 1.092685 |
| C16 | C18 | 1.517666 |
| C17 | C20 | 1.522802 |
| C17 | H49 | 1.092105 |
| C17 | H48 | 1.097074 |
| C18 | H50 | 1.102820 |
| C19 | C20 | 1.515642 |
| C19 | H51 | 1.092957 |
| C20 | H52 | 1.092461 |
| C20 | H53 | 1.092711 |
| C21 | H54 | 1.098873 |
| C21 | C26 | 1.503602 |
| C22 | H55 | 1.087867 |
| C22 | H57 | 1.083750 |
| C22 | H56 | 1.088481 |
| C23 | H59 | 1.089918 |
| C23 | H58 | 1.092733 |
| C24 | H62 | 1.090576 |
| C24 | H61 | 1.090269 |
| C24 | H60 | 1.086135 |
| C25 | H64 | 1.088230 |
| C25 | H63 | 1.086280 |
| C25 | H65 | 1.088506 |
| C26 | C29 | 1.431935 |
| C26 | C27 | 1.361280 |
| C27 | C31 | 1.428621 |
| C28 | C30 | 1.480833 |
| C30 | C32 | 1.505657 |
| C30 | H68 | 1.082356 |
| C30 | C33 | 1.509277 |
| C31 | H69 | 1.079215 |
| C31 | C36 | 1.347408 |
| C32 | H71 | 1.081520 |
| C32 | H70 | 1.081499 |
| C32 | C33 | 1.481389 |
| C33 | H72 | 1.081517 |
| C33 | H73 | 1.081588 |
| C34 | C35 | 1.480811 |
| C35 | C38 | 1.510830 |
| C35 | C37 | 1.506995 |
| C35 | H74 | 1.082068 |
| C36 | C39 | 1.463391 |
| C37 | C38 | 1.482387 |
| C37 | H76 | 1.081391 |
| C37 | H75 | 1.081718 |
| C38 | H77 | 1.081833 |
| C38 | H78 | 1.081728 |
| C39 | C40 | 1.393434 |
| C39 | C41 | 1.395914 |
| C40 | H79 | 1.081349 |
| C40 | C42 | 1.382558 |
| C41 | H80 | 1.085045 |
| C42 | H81 | 1.081018 |
| C42 | C43 | 1.386570 |
| C43 | H82 | 1.084010 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96339027 | Eh |
| Nuclear Repulsion | 5464.78806422 | Eh |
| Electronic Energy | -7477.75145449 | Eh |
| One Electron Energy | -13622.22621980 | Eh |
| Two Electron Energy | 6144.47476530 | Eh |
| Potential Energy | -4017.29712135 | Eh |
| Kinetic Energy | 2004.33373107 | Eh |
| Virial Ratio | 2.00430550 | |
| Dispersion correction | -0.055153561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.80173 | -42.73250 | 0.06924 |
| y | 11.98443 | -11.66875 | 0.31568 |
| z | -2.95664 | 3.31271 | 0.35607 |
| μ [Debye] | 1.22226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.96339027 | Eh |
| Final Single Point Energy | -2013.01854383 | |
| Nuclear Repulsion | 5464.78806422 | Eh |
| Dispersion correction | -0.055153561 | Eh |
Report data
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