GENERAL INFO
| Title: | Afidopyropen_CONF82_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351822 |
| 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 | 1.318314 |
| O1 | C15 | 1.452998 |
| O2 | C28 | 1.333873 |
| O2 | C19 | 1.431992 |
| O3 | H66 | 0.960469 |
| O3 | C18 | 1.401407 |
| O4 | H67 | 0.963476 |
| O4 | C21 | 1.407752 |
| O5 | C23 | 1.425917 |
| O5 | C34 | 1.333009 |
| O6 | C29 | 1.377446 |
| O6 | C36 | 1.338597 |
| O7 | C28 | 1.202442 |
| O8 | C29 | 1.204910 |
| O9 | C34 | 1.204604 |
| N10 | C41 | 1.319012 |
| N10 | C43 | 1.326128 |
| C11 | C13 | 1.560548 |
| C11 | C22 | 1.540005 |
| C11 | C12 | 1.556518 |
| C11 | C17 | 1.536697 |
| C12 | C14 | 1.551287 |
| C12 | H44 | 1.099647 |
| C12 | C16 | 1.526621 |
| C13 | C15 | 1.543944 |
| C13 | C21 | 1.534875 |
| C13 | H45 | 1.100566 |
| C14 | C19 | 1.539930 |
| C14 | C24 | 1.532605 |
| C14 | C23 | 1.542583 |
| C15 | C25 | 1.523089 |
| C15 | C18 | 1.532514 |
| C16 | H47 | 1.090534 |
| C16 | H46 | 1.092219 |
| C16 | C18 | 1.522677 |
| C17 | H48 | 1.096789 |
| C17 | C20 | 1.522430 |
| C17 | H49 | 1.092097 |
| C18 | H50 | 1.103094 |
| C19 | C20 | 1.517345 |
| C19 | H51 | 1.094667 |
| C20 | H52 | 1.092638 |
| C20 | H53 | 1.091427 |
| C21 | H54 | 1.098540 |
| C21 | C26 | 1.501255 |
| C22 | H56 | 1.087728 |
| C22 | H55 | 1.083959 |
| C22 | H57 | 1.088525 |
| C23 | H59 | 1.089878 |
| C23 | H58 | 1.090968 |
| C24 | H61 | 1.090563 |
| C24 | H60 | 1.090237 |
| C24 | H62 | 1.086283 |
| C25 | H65 | 1.088147 |
| C25 | H64 | 1.086597 |
| C25 | H63 | 1.087909 |
| C26 | C27 | 1.361844 |
| C26 | C29 | 1.430531 |
| C27 | C31 | 1.429074 |
| C28 | C30 | 1.481183 |
| C30 | H68 | 1.082342 |
| C30 | C32 | 1.506469 |
| C30 | C33 | 1.508123 |
| C31 | H69 | 1.078880 |
| C31 | C36 | 1.347706 |
| C32 | H70 | 1.081545 |
| C32 | H71 | 1.081521 |
| C32 | C33 | 1.481543 |
| C33 | H73 | 1.081533 |
| C33 | H72 | 1.081575 |
| C34 | C35 | 1.479620 |
| C35 | H74 | 1.082199 |
| C35 | C37 | 1.509203 |
| C35 | C38 | 1.507109 |
| C36 | C39 | 1.465288 |
| C37 | C38 | 1.480876 |
| C37 | H75 | 1.081448 |
| C37 | H76 | 1.081704 |
| C38 | H78 | 1.081481 |
| C38 | H77 | 1.081442 |
| C39 | C40 | 1.394013 |
| C39 | C41 | 1.397121 |
| C40 | H79 | 1.080947 |
| C40 | C42 | 1.383095 |
| C41 | H80 | 1.084434 |
| C42 | H81 | 1.081088 |
| C42 | C43 | 1.385627 |
| C43 | H82 | 1.084069 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2012.96509584 | Eh |
| Nuclear Repulsion | 5438.36707243 | Eh |
| Electronic Energy | -7451.33216827 | Eh |
| One Electron Energy | -13569.71313802 | Eh |
| Two Electron Energy | 6118.38096974 | Eh |
| Potential Energy | -4017.29273536 | Eh |
| Kinetic Energy | 2004.32763952 | Eh |
| Virial Ratio | 2.00430940 | |
| Dispersion correction | -0.053541931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.14118 | -41.88375 | 1.25743 |
| y | 9.34542 | -9.80557 | -0.46015 |
| z | -6.31021 | 6.13762 | -0.17259 |
| μ [Debye] | 3.43157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2012.96509584 | Eh |
| Final Single Point Energy | -2013.01863777 | |
| Nuclear Repulsion | 5438.36707243 | Eh |
| Dispersion correction | -0.053541931 | Eh |
Report data
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