GENERAL INFO
| Title: | Afidopyropen_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351830 |
| 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 | 1.321954 |
| O1 | C15 | 1.458749 |
| O2 | C19 | 1.426367 |
| O2 | C28 | 1.337729 |
| O3 | C18 | 1.402140 |
| O3 | H66 | 0.960685 |
| O4 | C21 | 1.406728 |
| O4 | H67 | 0.963648 |
| O5 | C23 | 1.423264 |
| O5 | C34 | 1.340560 |
| O6 | C36 | 1.336755 |
| O6 | C29 | 1.377793 |
| O7 | C28 | 1.202585 |
| O8 | C29 | 1.203722 |
| O9 | C34 | 1.201956 |
| N10 | C41 | 1.322067 |
| N10 | C43 | 1.323706 |
| C11 | C22 | 1.540874 |
| C11 | C13 | 1.559731 |
| C11 | C12 | 1.558044 |
| C11 | C17 | 1.537216 |
| C12 | C14 | 1.555370 |
| C12 | H44 | 1.098999 |
| C12 | C16 | 1.528866 |
| C13 | C15 | 1.537595 |
| C13 | C21 | 1.535258 |
| C13 | H45 | 1.100486 |
| C14 | C24 | 1.532718 |
| C14 | C19 | 1.538630 |
| C14 | C23 | 1.540601 |
| C15 | C18 | 1.537218 |
| C15 | C25 | 1.521783 |
| C16 | H46 | 1.092518 |
| C16 | C18 | 1.517681 |
| C16 | H47 | 1.090612 |
| C17 | C20 | 1.521568 |
| C17 | H49 | 1.092150 |
| C17 | H48 | 1.096897 |
| C18 | H50 | 1.102718 |
| C19 | C20 | 1.517387 |
| C19 | H51 | 1.095151 |
| C20 | H52 | 1.092737 |
| C20 | H53 | 1.091623 |
| C21 | H54 | 1.098722 |
| C21 | C26 | 1.502859 |
| C22 | H57 | 1.088176 |
| C22 | H56 | 1.083877 |
| C22 | H55 | 1.088550 |
| C23 | H59 | 1.091096 |
| C23 | H58 | 1.089532 |
| C24 | H60 | 1.085786 |
| C24 | H61 | 1.090410 |
| C24 | H62 | 1.090746 |
| C25 | H64 | 1.088300 |
| C25 | H63 | 1.086037 |
| C25 | H65 | 1.088514 |
| C26 | C29 | 1.432419 |
| C26 | C27 | 1.360589 |
| C27 | C31 | 1.428655 |
| C28 | C30 | 1.478888 |
| C30 | C33 | 1.507459 |
| C30 | C32 | 1.506270 |
| C30 | H68 | 1.081937 |
| C31 | H69 | 1.079293 |
| C31 | C36 | 1.347821 |
| C32 | H70 | 1.080433 |
| C32 | C33 | 1.482852 |
| C32 | H71 | 1.081383 |
| C33 | H72 | 1.081823 |
| C33 | H73 | 1.081114 |
| C34 | C35 | 1.478308 |
| C35 | C38 | 1.513061 |
| C35 | C37 | 1.503256 |
| C35 | H74 | 1.082358 |
| C36 | C39 | 1.463843 |
| C37 | C38 | 1.481193 |
| C37 | H75 | 1.081648 |
| C37 | H76 | 1.081476 |
| C38 | H77 | 1.081538 |
| C38 | H78 | 1.081567 |
| C39 | C41 | 1.397464 |
| C39 | C40 | 1.392669 |
| C40 | H79 | 1.082318 |
| C40 | C42 | 1.380687 |
| C41 | H80 | 1.083164 |
| C42 | H81 | 1.080954 |
| C42 | C43 | 1.387788 |
| C43 | H82 | 1.084176 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96330342 | Eh |
| Nuclear Repulsion | 5442.72838651 | Eh |
| Electronic Energy | -7455.69168993 | Eh |
| One Electron Energy | -13578.22584168 | Eh |
| Two Electron Energy | 6122.53415175 | Eh |
| Potential Energy | -4017.29564761 | Eh |
| Kinetic Energy | 2004.33234419 | Eh |
| Virial Ratio | 2.00430615 | |
| Dispersion correction | -0.055357007 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.77901 | -44.00650 | -0.22749 |
| y | 9.51699 | -10.28653 | -0.76954 |
| z | -10.36308 | 8.52350 | -1.83957 |
| μ [Debye] | 5.10134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.96330342 | Eh |
| Final Single Point Energy | -2013.01866043 | |
| Nuclear Repulsion | 5442.72838651 | Eh |
| Dispersion correction | -0.055357007 | Eh |
Report data
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