GENERAL INFO
| Title: | Afidopyropen_CONF332_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351774 |
| 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 | 1.318097 |
| O1 | C15 | 1.458594 |
| O2 | C28 | 1.323964 |
| O2 | C19 | 1.438704 |
| O3 | C18 | 1.411170 |
| O3 | H66 | 0.964103 |
| O4 | H67 | 0.963699 |
| O4 | C21 | 1.415381 |
| O5 | C23 | 1.430270 |
| O5 | C34 | 1.327966 |
| O6 | C29 | 1.371536 |
| O6 | C36 | 1.343617 |
| O7 | C28 | 1.212487 |
| O8 | C29 | 1.215789 |
| O9 | C34 | 1.211607 |
| N10 | C41 | 1.325282 |
| N10 | C43 | 1.328442 |
| C11 | C17 | 1.535619 |
| C11 | C22 | 1.538709 |
| C11 | C13 | 1.561206 |
| C11 | C12 | 1.555679 |
| C12 | C14 | 1.561138 |
| C12 | H44 | 1.099910 |
| C12 | C16 | 1.530711 |
| C13 | C15 | 1.538508 |
| C13 | C21 | 1.532933 |
| C13 | H45 | 1.099361 |
| C14 | C19 | 1.542395 |
| C14 | C24 | 1.529313 |
| C14 | C23 | 1.542839 |
| C15 | C25 | 1.522675 |
| C15 | C18 | 1.536890 |
| C16 | C18 | 1.521188 |
| C16 | H46 | 1.093603 |
| C16 | H47 | 1.090312 |
| C17 | C20 | 1.518666 |
| C17 | H48 | 1.095562 |
| C17 | H49 | 1.092235 |
| C18 | H50 | 1.095663 |
| C19 | C20 | 1.516566 |
| C19 | H51 | 1.094484 |
| C20 | H52 | 1.092541 |
| C20 | H53 | 1.092949 |
| C21 | C26 | 1.502465 |
| C21 | H54 | 1.095921 |
| C22 | H56 | 1.084425 |
| C22 | H57 | 1.087722 |
| C22 | H55 | 1.088511 |
| C23 | H58 | 1.088378 |
| C23 | H59 | 1.091448 |
| C24 | H62 | 1.090210 |
| C24 | H60 | 1.087056 |
| C24 | H61 | 1.089299 |
| C25 | H64 | 1.086905 |
| C25 | H63 | 1.090206 |
| C25 | H65 | 1.087873 |
| C26 | C29 | 1.422816 |
| C26 | C27 | 1.366887 |
| C27 | C31 | 1.426764 |
| C28 | C30 | 1.476046 |
| C30 | C32 | 1.508996 |
| C30 | H68 | 1.082235 |
| C30 | C33 | 1.507994 |
| C31 | H69 | 1.080256 |
| C31 | C36 | 1.345992 |
| C32 | H71 | 1.081484 |
| C32 | H70 | 1.082057 |
| C32 | C33 | 1.480447 |
| C33 | H72 | 1.081886 |
| C33 | H73 | 1.082163 |
| C34 | C35 | 1.474918 |
| C35 | C37 | 1.504063 |
| C35 | C38 | 1.511690 |
| C35 | H74 | 1.082147 |
| C36 | C39 | 1.462753 |
| C37 | C38 | 1.481130 |
| C37 | H75 | 1.081387 |
| C37 | H76 | 1.082026 |
| C38 | H78 | 1.081791 |
| C38 | H77 | 1.082273 |
| C39 | C41 | 1.394968 |
| C39 | C40 | 1.393363 |
| C40 | C42 | 1.381594 |
| C40 | H79 | 1.082217 |
| C41 | H80 | 1.082986 |
| C42 | C43 | 1.385810 |
| C42 | H81 | 1.080736 |
| C43 | H82 | 1.083209 |
Solvation input
| CPCM Dielectric | -0.08353603Eh |
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 | -2013.00178592 | Eh |
| Nuclear Repulsion | 5350.17788139 | Eh |
| Electronic Energy | -7363.17966731 | Eh |
| One Electron Energy | -13392.55131542 | Eh |
| Two Electron Energy | 6029.37164811 | Eh |
| Potential Energy | -4017.21427753 | Eh |
| Kinetic Energy | 2004.21249161 | Eh |
| Virial Ratio | 2.00438541 | |
| Dispersion correction | -0.054700895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.69323 | -50.12318 | 1.57005 |
| y | 5.64809 | -6.56204 | -0.91396 |
| z | -10.47105 | 8.60039 | -1.87066 |
| μ [Debye] | 6.62807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00178592 | Eh |
| Final Single Point Energy | -2013.05648682 | |
| CPCM Dielectric | -0.08353603 | Eh |
| Nuclear Repulsion | 5350.17788139 | Eh |
| Dispersion correction | -0.054700895 | Eh |
Report data
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