GENERAL INFO
| Title: | Afidopyropen_CONF77_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351823 |
| 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 | 1.321336 |
| O1 | C15 | 1.459670 |
| O2 | C19 | 1.430638 |
| O2 | C28 | 1.336710 |
| O3 | C18 | 1.400687 |
| O3 | H66 | 0.960382 |
| O4 | H67 | 0.963433 |
| O4 | C21 | 1.407262 |
| O5 | C23 | 1.424287 |
| O5 | C34 | 1.335452 |
| O6 | C29 | 1.377675 |
| O6 | C36 | 1.337306 |
| O7 | C28 | 1.200858 |
| O8 | C29 | 1.204263 |
| O9 | C34 | 1.202218 |
| N10 | C43 | 1.325673 |
| N10 | C41 | 1.319564 |
| C11 | C22 | 1.539804 |
| C11 | C13 | 1.559395 |
| C11 | C17 | 1.536635 |
| C11 | C12 | 1.556432 |
| C12 | H44 | 1.098893 |
| C12 | C16 | 1.529560 |
| C12 | C14 | 1.553495 |
| C13 | C15 | 1.538331 |
| C13 | C21 | 1.534228 |
| C13 | H45 | 1.100744 |
| C14 | C19 | 1.540488 |
| C14 | C24 | 1.533118 |
| C14 | C23 | 1.540696 |
| C15 | C25 | 1.521945 |
| C15 | C18 | 1.538657 |
| C16 | H47 | 1.089888 |
| C16 | H46 | 1.092773 |
| C16 | C18 | 1.518437 |
| C17 | C20 | 1.521321 |
| C17 | H49 | 1.092129 |
| C17 | H48 | 1.096664 |
| C18 | H50 | 1.103330 |
| C19 | C20 | 1.517131 |
| C19 | H51 | 1.094766 |
| C20 | H52 | 1.092921 |
| C20 | H53 | 1.091358 |
| C21 | H54 | 1.098568 |
| C21 | C26 | 1.502083 |
| C22 | H57 | 1.088105 |
| C22 | H56 | 1.084046 |
| C22 | H55 | 1.088531 |
| C23 | H59 | 1.089911 |
| C23 | H58 | 1.091845 |
| C24 | H60 | 1.086287 |
| C24 | H61 | 1.090701 |
| C24 | H62 | 1.090332 |
| C25 | H64 | 1.086247 |
| C25 | H63 | 1.088451 |
| C25 | H65 | 1.088118 |
| C26 | C27 | 1.361067 |
| C26 | C29 | 1.431952 |
| C27 | C31 | 1.428949 |
| C28 | C30 | 1.481793 |
| C30 | C32 | 1.506514 |
| C30 | C33 | 1.508113 |
| C30 | H68 | 1.082044 |
| C31 | H69 | 1.079209 |
| C31 | C36 | 1.347685 |
| C32 | H71 | 1.081642 |
| C32 | C33 | 1.483441 |
| C32 | H70 | 1.081287 |
| C33 | H72 | 1.081584 |
| C33 | H73 | 1.081190 |
| C34 | C35 | 1.480209 |
| C35 | H74 | 1.082311 |
| C35 | C37 | 1.510663 |
| C35 | C38 | 1.504843 |
| C36 | C39 | 1.463331 |
| C37 | C38 | 1.481372 |
| C37 | H75 | 1.081574 |
| C37 | H76 | 1.081983 |
| C38 | H78 | 1.081415 |
| C38 | H77 | 1.081437 |
| C39 | C40 | 1.393472 |
| C39 | C41 | 1.395793 |
| C40 | C42 | 1.382526 |
| C40 | H79 | 1.081378 |
| C41 | H80 | 1.085075 |
| C42 | H81 | 1.081037 |
| C42 | C43 | 1.386572 |
| C43 | H82 | 1.084024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96374712 | Eh |
| Nuclear Repulsion | 5450.74294409 | Eh |
| Electronic Energy | -7463.70669121 | Eh |
| One Electron Energy | -13593.94105623 | Eh |
| Two Electron Energy | 6130.23436502 | Eh |
| Potential Energy | -4017.29626810 | Eh |
| Kinetic Energy | 2004.33252099 | Eh |
| Virial Ratio | 2.00430628 | |
| Dispersion correction | -0.054493910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.03568 | -41.08002 | -0.04434 |
| y | 11.74445 | -11.63995 | 0.10450 |
| z | -9.09013 | 8.85323 | -0.23690 |
| μ [Debye] | 0.66771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.96374712 | Eh |
| Final Single Point Energy | -2013.01824103 | |
| Nuclear Repulsion | 5450.74294409 | Eh |
| Dispersion correction | -0.054493910 | Eh |
Report data
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