GENERAL INFO
| Title: | Afidopyropen_CONF121_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351793 |
| 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 | 1.319147 |
| O1 | C15 | 1.459085 |
| O2 | C28 | 1.327614 |
| O2 | C19 | 1.438805 |
| O3 | C18 | 1.411041 |
| O3 | H66 | 0.963349 |
| O4 | C21 | 1.415048 |
| O4 | H67 | 0.963823 |
| O5 | C23 | 1.429274 |
| O5 | C34 | 1.326102 |
| O6 | C36 | 1.343249 |
| O6 | C29 | 1.370132 |
| O7 | C28 | 1.212126 |
| O8 | C29 | 1.216328 |
| O9 | C34 | 1.211880 |
| N10 | C41 | 1.322900 |
| N10 | C43 | 1.330107 |
| C11 | C13 | 1.561872 |
| C11 | C22 | 1.539350 |
| C11 | C12 | 1.557588 |
| C11 | C17 | 1.537713 |
| C12 | C16 | 1.526858 |
| C12 | C14 | 1.552611 |
| C12 | H44 | 1.098905 |
| C13 | C15 | 1.541275 |
| C13 | C21 | 1.534199 |
| C13 | H45 | 1.099273 |
| C14 | C24 | 1.531849 |
| C14 | C19 | 1.539127 |
| C14 | C23 | 1.538744 |
| C15 | C18 | 1.531181 |
| C15 | C25 | 1.522419 |
| C16 | H47 | 1.090767 |
| C16 | C18 | 1.520437 |
| C16 | H46 | 1.092307 |
| C17 | C20 | 1.522185 |
| C17 | H49 | 1.092379 |
| C17 | H48 | 1.095793 |
| C18 | H50 | 1.101178 |
| C19 | C20 | 1.514805 |
| C19 | H51 | 1.092205 |
| C20 | H52 | 1.092434 |
| C20 | H53 | 1.092623 |
| C21 | H54 | 1.096158 |
| C21 | C26 | 1.502979 |
| C22 | H55 | 1.087788 |
| C22 | H57 | 1.084190 |
| C22 | H56 | 1.088710 |
| C23 | H58 | 1.091469 |
| C23 | H59 | 1.089125 |
| C24 | H61 | 1.090515 |
| C24 | H62 | 1.086641 |
| C24 | H60 | 1.091122 |
| C25 | H65 | 1.088094 |
| C25 | H64 | 1.087236 |
| C25 | H63 | 1.088878 |
| C26 | C29 | 1.422423 |
| C26 | C27 | 1.366662 |
| C27 | C31 | 1.426301 |
| C28 | C30 | 1.474698 |
| C30 | C32 | 1.509590 |
| C30 | H68 | 1.081832 |
| C30 | C33 | 1.509091 |
| C31 | H69 | 1.079736 |
| C31 | C36 | 1.347089 |
| C32 | H71 | 1.081422 |
| C32 | C33 | 1.479707 |
| C32 | H70 | 1.082080 |
| C33 | H72 | 1.081424 |
| C33 | H73 | 1.082049 |
| C34 | C35 | 1.474974 |
| C35 | C38 | 1.511720 |
| C35 | C37 | 1.508626 |
| C35 | H74 | 1.081954 |
| C36 | C39 | 1.463969 |
| C37 | C38 | 1.480831 |
| C37 | H75 | 1.081604 |
| C37 | H76 | 1.081616 |
| C38 | H77 | 1.082340 |
| C38 | H78 | 1.081537 |
| C39 | C40 | 1.394427 |
| C39 | C41 | 1.395846 |
| C40 | H79 | 1.081065 |
| C40 | C42 | 1.383279 |
| C41 | H80 | 1.083257 |
| C42 | H81 | 1.080770 |
| C42 | C43 | 1.384002 |
| C43 | H82 | 1.083132 |
Solvation input
| CPCM Dielectric | -0.07612365Eh |
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 | -2013.00219734 | Eh |
| Nuclear Repulsion | 5476.93267203 | Eh |
| Electronic Energy | -7489.93486937 | Eh |
| One Electron Energy | -13646.50946281 | Eh |
| Two Electron Energy | 6156.57459344 | Eh |
| Potential Energy | -4017.19934610 | Eh |
| Kinetic Energy | 2004.19714876 | Eh |
| Virial Ratio | 2.00439330 | |
| Dispersion correction | -0.055356263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.27825 | -42.53585 | 1.74240 |
| y | 11.37169 | -11.42928 | -0.05759 |
| z | -2.43266 | 2.89754 | 0.46489 |
| μ [Debye] | 4.58609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00219734 | Eh |
| Final Single Point Energy | -2013.0575536 | |
| CPCM Dielectric | -0.07612365 | Eh |
| Nuclear Repulsion | 5476.93267203 | Eh |
| Dispersion correction | -0.055356263 | Eh |
Report data
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