GENERAL INFO
| Title: | Afidopyropen_CONF143_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351791 |
| 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 | 1.318044 |
| O1 | C15 | 1.461452 |
| O2 | C19 | 1.439322 |
| O2 | C28 | 1.323421 |
| O3 | C18 | 1.410903 |
| O3 | H66 | 0.963302 |
| O4 | H67 | 0.963724 |
| O4 | C21 | 1.415045 |
| O5 | C23 | 1.433203 |
| O5 | C34 | 1.329232 |
| O6 | C36 | 1.343765 |
| O6 | C29 | 1.371580 |
| O7 | C28 | 1.213286 |
| O8 | C29 | 1.216073 |
| O9 | C34 | 1.212280 |
| N10 | C41 | 1.325497 |
| N10 | C43 | 1.328228 |
| C11 | C22 | 1.536949 |
| C11 | C13 | 1.560584 |
| C11 | C12 | 1.554576 |
| C11 | C17 | 1.534854 |
| C12 | C14 | 1.562385 |
| C12 | H44 | 1.099578 |
| C12 | C16 | 1.530481 |
| C13 | C15 | 1.538111 |
| C13 | C21 | 1.533191 |
| C13 | H45 | 1.099591 |
| C14 | C19 | 1.541991 |
| C14 | C24 | 1.531635 |
| C14 | C23 | 1.543715 |
| C15 | C25 | 1.520094 |
| C15 | C18 | 1.538279 |
| C16 | H46 | 1.092527 |
| C16 | C18 | 1.518126 |
| C16 | H47 | 1.090293 |
| C17 | C20 | 1.518176 |
| C17 | H49 | 1.092252 |
| C17 | H48 | 1.095650 |
| C18 | H50 | 1.100116 |
| C19 | C20 | 1.517888 |
| C19 | H51 | 1.094939 |
| C20 | H52 | 1.092440 |
| C20 | H53 | 1.092210 |
| C21 | H54 | 1.095850 |
| C21 | C26 | 1.502660 |
| C22 | H55 | 1.084769 |
| C22 | H56 | 1.087970 |
| C22 | H57 | 1.088047 |
| C23 | H58 | 1.088829 |
| C23 | H59 | 1.090612 |
| C24 | H61 | 1.087627 |
| C24 | H62 | 1.090280 |
| C24 | H60 | 1.090266 |
| C25 | H64 | 1.086737 |
| C25 | H63 | 1.089149 |
| C25 | H65 | 1.087837 |
| C26 | C29 | 1.422676 |
| C26 | C27 | 1.366949 |
| C27 | C31 | 1.426307 |
| C28 | C30 | 1.475909 |
| C30 | H68 | 1.082103 |
| C30 | C33 | 1.512395 |
| C30 | C32 | 1.507967 |
| C31 | H69 | 1.080108 |
| C31 | C36 | 1.346129 |
| C32 | H71 | 1.081789 |
| C32 | C33 | 1.481086 |
| C32 | H70 | 1.081805 |
| C33 | H72 | 1.081754 |
| C33 | H73 | 1.081876 |
| C34 | C35 | 1.474697 |
| C35 | H74 | 1.082087 |
| C35 | C38 | 1.509357 |
| C35 | C37 | 1.510850 |
| C36 | C39 | 1.462662 |
| C37 | H76 | 1.082259 |
| C37 | H75 | 1.081809 |
| C37 | C38 | 1.479653 |
| C38 | H77 | 1.082301 |
| C38 | H78 | 1.081750 |
| C39 | C41 | 1.395167 |
| C39 | C40 | 1.393700 |
| C40 | H79 | 1.082059 |
| C40 | C42 | 1.381173 |
| C41 | H80 | 1.082691 |
| C42 | H81 | 1.080731 |
| C42 | C43 | 1.385905 |
| C43 | H82 | 1.083314 |
Solvation input
| CPCM Dielectric | -0.08326732Eh |
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 | -2013.00047480 | Eh |
| Nuclear Repulsion | 5406.12645331 | Eh |
| Electronic Energy | -7419.12692811 | Eh |
| One Electron Energy | -13504.89715529 | Eh |
| Two Electron Energy | 6085.77022719 | Eh |
| Potential Energy | -4017.18812493 | Eh |
| Kinetic Energy | 2004.18765013 | Eh |
| Virial Ratio | 2.00439721 | |
| Dispersion correction | -0.056523345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.51600 | -48.38134 | 1.13466 |
| y | 9.24320 | -9.36725 | -0.12405 |
| z | -11.88864 | 8.15109 | -3.73754 |
| μ [Debye] | 9.93322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.0004748 | Eh |
| Final Single Point Energy | -2013.05699815 | |
| CPCM Dielectric | -0.08326732 | Eh |
| Nuclear Repulsion | 5406.12645331 | Eh |
| Dispersion correction | -0.056523345 | Eh |
Report data
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