GENERAL INFO
| Title: | Afidopyropen_CONF102_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351831 |
| 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 | 1.317809 |
| O1 | C15 | 1.452782 |
| O2 | C28 | 1.335581 |
| O2 | C19 | 1.431734 |
| O3 | C18 | 1.401152 |
| O3 | H66 | 0.960390 |
| O4 | C21 | 1.407526 |
| O4 | H67 | 0.963795 |
| O5 | C23 | 1.421270 |
| O5 | C34 | 1.335079 |
| O6 | C36 | 1.338455 |
| O6 | C29 | 1.377146 |
| O7 | C28 | 1.202387 |
| O8 | C29 | 1.205383 |
| O9 | C34 | 1.203298 |
| N10 | C41 | 1.319667 |
| N10 | C43 | 1.325626 |
| C11 | C13 | 1.560461 |
| C11 | C22 | 1.540307 |
| C11 | C12 | 1.556315 |
| C11 | C17 | 1.537837 |
| C12 | C16 | 1.526243 |
| C12 | C14 | 1.551665 |
| C12 | H44 | 1.099882 |
| C13 | C15 | 1.543507 |
| C13 | C21 | 1.536037 |
| C13 | H45 | 1.100736 |
| C14 | C19 | 1.539999 |
| C14 | C24 | 1.532044 |
| C14 | C23 | 1.540157 |
| C15 | C18 | 1.531984 |
| C15 | C25 | 1.523117 |
| C16 | H47 | 1.090824 |
| C16 | C18 | 1.522950 |
| C16 | H46 | 1.092173 |
| C17 | C20 | 1.522795 |
| C17 | H49 | 1.092124 |
| C17 | H48 | 1.096993 |
| C18 | H50 | 1.102804 |
| C19 | C20 | 1.516417 |
| C19 | H51 | 1.093257 |
| C20 | H52 | 1.092508 |
| C20 | H53 | 1.092730 |
| C21 | H54 | 1.098880 |
| C21 | C26 | 1.501806 |
| C22 | H57 | 1.087810 |
| C22 | H56 | 1.083783 |
| C22 | H55 | 1.088680 |
| C23 | H58 | 1.091906 |
| C23 | H59 | 1.090039 |
| C24 | H62 | 1.090519 |
| C24 | H61 | 1.090387 |
| C24 | H60 | 1.086027 |
| C25 | H63 | 1.088062 |
| C25 | H65 | 1.086832 |
| C25 | H64 | 1.087893 |
| C26 | C29 | 1.430811 |
| C26 | C27 | 1.362174 |
| C27 | C31 | 1.429390 |
| C28 | C30 | 1.480705 |
| C30 | C32 | 1.506485 |
| C30 | H68 | 1.082242 |
| C30 | C33 | 1.508722 |
| C31 | H69 | 1.079275 |
| C31 | C36 | 1.347153 |
| C32 | H71 | 1.081467 |
| C32 | C33 | 1.481205 |
| C32 | H70 | 1.081470 |
| C33 | H72 | 1.081478 |
| C33 | H73 | 1.081552 |
| C34 | C35 | 1.479784 |
| C35 | C38 | 1.511860 |
| C35 | C37 | 1.506260 |
| C35 | H74 | 1.082015 |
| C36 | C39 | 1.463665 |
| C37 | C38 | 1.481901 |
| C37 | H75 | 1.081640 |
| C37 | H76 | 1.081288 |
| C38 | H77 | 1.081789 |
| C38 | H78 | 1.081570 |
| C39 | C40 | 1.393401 |
| C39 | C41 | 1.395977 |
| C40 | H79 | 1.081331 |
| C40 | C42 | 1.382649 |
| C41 | H80 | 1.084965 |
| C42 | H81 | 1.081050 |
| C42 | C43 | 1.386452 |
| C43 | H82 | 1.084031 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96268995 | Eh |
| Nuclear Repulsion | 5477.48661926 | Eh |
| Electronic Energy | -7490.44930921 | Eh |
| One Electron Energy | -13647.87518350 | Eh |
| Two Electron Energy | 6157.42587430 | Eh |
| Potential Energy | -4017.29691821 | Eh |
| Kinetic Energy | 2004.33422827 | Eh |
| Virial Ratio | 2.00430490 | |
| Dispersion correction | -0.055334976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.04556 | -42.99964 | 1.04592 |
| y | 11.83713 | -11.65883 | 0.17829 |
| z | -3.11673 | 3.18403 | 0.06731 |
| μ [Debye] | 2.70228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.96268995 | Eh |
| Final Single Point Energy | -2013.01802492 | |
| Nuclear Repulsion | 5477.48661926 | Eh |
| Dispersion correction | -0.055334976 | Eh |
Report data
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