GENERAL INFO
| Title: | Afidopyropen_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351778 |
| 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 | 1.318433 |
| O1 | C15 | 1.459918 |
| O2 | C19 | 1.438222 |
| O2 | C28 | 1.328163 |
| O3 | C18 | 1.410667 |
| O3 | H66 | 0.963241 |
| O4 | C21 | 1.415096 |
| O4 | H67 | 0.963661 |
| O5 | C23 | 1.428903 |
| O5 | C34 | 1.325828 |
| O6 | C36 | 1.343243 |
| O6 | C29 | 1.371461 |
| O7 | C28 | 1.212263 |
| O8 | C29 | 1.216040 |
| O9 | C34 | 1.212371 |
| N10 | C41 | 1.325248 |
| N10 | C43 | 1.328473 |
| C11 | C13 | 1.560348 |
| C11 | C22 | 1.540093 |
| C11 | C12 | 1.557749 |
| C11 | C17 | 1.538112 |
| C12 | C16 | 1.526588 |
| C12 | C14 | 1.554588 |
| C12 | H44 | 1.098171 |
| C13 | C15 | 1.538819 |
| C13 | C21 | 1.535292 |
| C13 | H45 | 1.099489 |
| C14 | C19 | 1.539676 |
| C14 | C24 | 1.533090 |
| C14 | C23 | 1.535693 |
| C15 | C18 | 1.538061 |
| C15 | C25 | 1.521233 |
| C16 | H47 | 1.091094 |
| C16 | C18 | 1.517539 |
| C16 | H46 | 1.092994 |
| C17 | C20 | 1.522664 |
| C17 | H49 | 1.092253 |
| C17 | H48 | 1.095661 |
| C18 | H50 | 1.100218 |
| C19 | C20 | 1.514239 |
| C19 | H51 | 1.092210 |
| C20 | H52 | 1.092317 |
| C20 | H53 | 1.092532 |
| C21 | H54 | 1.096257 |
| C21 | C26 | 1.504048 |
| C22 | H56 | 1.087847 |
| C22 | H55 | 1.084052 |
| C22 | H57 | 1.088776 |
| C23 | H59 | 1.091566 |
| C23 | H58 | 1.090634 |
| C24 | H60 | 1.090359 |
| C24 | H62 | 1.091221 |
| C24 | H61 | 1.086016 |
| C25 | H65 | 1.088202 |
| C25 | H64 | 1.087038 |
| C25 | H63 | 1.089225 |
| C26 | C29 | 1.423123 |
| C26 | C27 | 1.366638 |
| C27 | C31 | 1.426149 |
| C28 | C30 | 1.474135 |
| C30 | H68 | 1.081877 |
| C30 | C33 | 1.512588 |
| C30 | C32 | 1.505471 |
| C31 | H69 | 1.080310 |
| C31 | C36 | 1.345605 |
| C32 | C33 | 1.480255 |
| C32 | H70 | 1.082049 |
| C32 | H71 | 1.081378 |
| C33 | H72 | 1.081414 |
| C33 | H73 | 1.082155 |
| C34 | C35 | 1.474530 |
| C35 | H74 | 1.082042 |
| C35 | C38 | 1.510103 |
| C35 | C37 | 1.509204 |
| C36 | C39 | 1.462639 |
| C37 | H76 | 1.081883 |
| C37 | H75 | 1.081589 |
| C37 | C38 | 1.480765 |
| C38 | H77 | 1.081831 |
| C38 | H78 | 1.081602 |
| C39 | C41 | 1.394967 |
| C39 | C40 | 1.393364 |
| C40 | H79 | 1.082229 |
| C40 | C42 | 1.381554 |
| C41 | H80 | 1.082938 |
| C42 | H81 | 1.080735 |
| C42 | C43 | 1.385872 |
| C43 | H82 | 1.083253 |
Solvation input
| CPCM Dielectric | -0.07956866Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.00409999 | Eh |
| Nuclear Repulsion | 5455.70864100 | Eh |
| Electronic Energy | -7468.71274100 | Eh |
| One Electron Energy | -13603.70446410 | Eh |
| Two Electron Energy | 6134.99172311 | Eh |
| Potential Energy | -4017.20702481 | Eh |
| Kinetic Energy | 2004.20292482 | Eh |
| Virial Ratio | 2.00439136 | |
| Dispersion correction | -0.055470606 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.73624 | -41.20012 | -0.46388 |
| y | 9.25649 | -10.31473 | -1.05824 |
| z | -8.62378 | 6.62912 | -1.99466 |
| μ [Debye] | 5.85924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00409999 | Eh |
| Final Single Point Energy | -2013.0595706 | |
| CPCM Dielectric | -0.07956866 | Eh |
| Nuclear Repulsion | 5455.708641 | Eh |
| Dispersion correction | -0.055470606 | Eh |
Report data
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