GENERAL INFO
| Title: | Afidopyropen_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351770 |
| 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 | 1.319455 |
| O1 | C15 | 1.459009 |
| O2 | C28 | 1.326107 |
| O2 | C19 | 1.438847 |
| O3 | C18 | 1.411217 |
| O3 | H66 | 0.963314 |
| O4 | H67 | 0.963831 |
| O4 | C21 | 1.415157 |
| O5 | C23 | 1.431727 |
| O5 | C34 | 1.328323 |
| O6 | C29 | 1.370454 |
| O6 | C36 | 1.343454 |
| O7 | C28 | 1.212235 |
| O8 | C29 | 1.216376 |
| O9 | C34 | 1.211685 |
| N10 | C43 | 1.329762 |
| N10 | C41 | 1.323659 |
| C11 | C13 | 1.561972 |
| C11 | C22 | 1.539703 |
| C11 | C12 | 1.556544 |
| C11 | C17 | 1.537282 |
| C12 | C14 | 1.552729 |
| C12 | H44 | 1.098742 |
| C12 | C16 | 1.527302 |
| C13 | C15 | 1.541357 |
| C13 | C21 | 1.533979 |
| C13 | H45 | 1.099097 |
| C14 | C24 | 1.532899 |
| C14 | C19 | 1.538751 |
| C14 | C23 | 1.539932 |
| C15 | C25 | 1.522394 |
| C15 | C18 | 1.530991 |
| C16 | H47 | 1.090491 |
| C16 | H46 | 1.092417 |
| C16 | C18 | 1.520521 |
| C17 | H48 | 1.095695 |
| C17 | C20 | 1.521923 |
| C17 | H49 | 1.092326 |
| C18 | H50 | 1.101533 |
| C19 | C20 | 1.516513 |
| C19 | H51 | 1.093581 |
| C20 | H52 | 1.092364 |
| C20 | H53 | 1.092318 |
| C21 | C26 | 1.502957 |
| C21 | H54 | 1.096132 |
| C22 | H57 | 1.087826 |
| C22 | H56 | 1.084115 |
| C22 | H55 | 1.088691 |
| C23 | H59 | 1.088958 |
| C23 | H58 | 1.090834 |
| C24 | H60 | 1.090276 |
| C24 | H61 | 1.086990 |
| C24 | H62 | 1.091304 |
| C25 | H64 | 1.088300 |
| C25 | H63 | 1.086938 |
| C25 | H65 | 1.088874 |
| C26 | C27 | 1.366491 |
| C26 | C29 | 1.423062 |
| C27 | C31 | 1.426655 |
| C28 | C30 | 1.475072 |
| C30 | H68 | 1.081929 |
| C30 | C32 | 1.509376 |
| C30 | C33 | 1.508644 |
| C31 | H69 | 1.080200 |
| C31 | C36 | 1.346207 |
| C32 | H70 | 1.082095 |
| C32 | H71 | 1.081477 |
| C32 | C33 | 1.479935 |
| C33 | H72 | 1.081442 |
| C33 | H73 | 1.082060 |
| C34 | C35 | 1.474868 |
| C35 | H74 | 1.081878 |
| C35 | C37 | 1.512239 |
| C35 | C38 | 1.506094 |
| C36 | C39 | 1.462375 |
| C37 | C38 | 1.480310 |
| C37 | H75 | 1.081382 |
| C37 | H76 | 1.082391 |
| C38 | H78 | 1.081515 |
| C38 | H77 | 1.082022 |
| C39 | C40 | 1.393803 |
| C39 | C41 | 1.394434 |
| C40 | C42 | 1.382795 |
| C40 | H79 | 1.081559 |
| C41 | H80 | 1.083846 |
| C42 | H81 | 1.080836 |
| C42 | C43 | 1.384871 |
| C43 | H82 | 1.083181 |
Solvation input
| CPCM Dielectric | -0.07478080Eh |
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 | -2013.00397395 | Eh |
| Nuclear Repulsion | 5428.44813063 | Eh |
| Electronic Energy | -7441.45210458 | Eh |
| One Electron Energy | -13549.58562703 | Eh |
| Two Electron Energy | 6108.13352245 | Eh |
| Potential Energy | -4017.19799182 | Eh |
| Kinetic Energy | 2004.19401787 | Eh |
| Virial Ratio | 2.00439576 | |
| Dispersion correction | -0.053521642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.37499 | -40.99571 | 1.37928 |
| y | 10.87984 | -10.81410 | 0.06574 |
| z | -7.13549 | 6.48681 | -0.64868 |
| μ [Debye] | 3.87783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00397395 | Eh |
| Final Single Point Energy | -2013.05749559 | |
| CPCM Dielectric | -0.0747808 | Eh |
| Nuclear Repulsion | 5428.44813063 | Eh |
| Dispersion correction | -0.053521642 | Eh |
Report data
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