GENERAL INFO
| Title: | Afidopyropen_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351792 |
| 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 | 1.318866 |
| O1 | C15 | 1.459471 |
| O2 | C28 | 1.327270 |
| O2 | C19 | 1.438707 |
| O3 | C18 | 1.410608 |
| O3 | H66 | 0.963225 |
| O4 | C21 | 1.415090 |
| O4 | H67 | 0.963650 |
| O5 | C23 | 1.429548 |
| O5 | C34 | 1.325999 |
| O6 | C36 | 1.343316 |
| O6 | C29 | 1.370867 |
| O7 | C28 | 1.212033 |
| O8 | C29 | 1.215873 |
| O9 | C34 | 1.211875 |
| N10 | C41 | 1.325876 |
| N10 | C43 | 1.327968 |
| C11 | C13 | 1.561055 |
| C11 | C22 | 1.539671 |
| C11 | C12 | 1.558347 |
| C11 | C17 | 1.537397 |
| C12 | C16 | 1.528041 |
| C12 | C14 | 1.553299 |
| C12 | H44 | 1.098838 |
| C13 | C15 | 1.539255 |
| C13 | C21 | 1.535264 |
| C13 | H45 | 1.099440 |
| C14 | C19 | 1.539543 |
| C14 | C24 | 1.532015 |
| C14 | C23 | 1.538761 |
| C15 | C18 | 1.538417 |
| C15 | C25 | 1.521618 |
| C16 | H47 | 1.089721 |
| C16 | C18 | 1.517009 |
| C16 | H46 | 1.092382 |
| C17 | C20 | 1.522174 |
| C17 | H49 | 1.092291 |
| C17 | H48 | 1.095880 |
| C18 | H50 | 1.100584 |
| C19 | C20 | 1.514353 |
| C19 | H51 | 1.092063 |
| C20 | H52 | 1.092272 |
| C20 | H53 | 1.092639 |
| C21 | H54 | 1.096172 |
| C21 | C26 | 1.504087 |
| C22 | H56 | 1.087632 |
| C22 | H55 | 1.084272 |
| C22 | H57 | 1.088552 |
| C23 | H58 | 1.091449 |
| C23 | H59 | 1.088943 |
| C24 | H61 | 1.090542 |
| C24 | H60 | 1.091139 |
| C24 | H62 | 1.086693 |
| C25 | H65 | 1.088304 |
| C25 | H64 | 1.087214 |
| C25 | H63 | 1.089491 |
| C26 | C29 | 1.423062 |
| C26 | C27 | 1.366372 |
| C27 | C31 | 1.426047 |
| C28 | C30 | 1.474601 |
| C30 | C32 | 1.507830 |
| C30 | H68 | 1.081889 |
| C30 | C33 | 1.510469 |
| C31 | H69 | 1.079914 |
| C31 | C36 | 1.346502 |
| C32 | H71 | 1.081471 |
| C32 | C33 | 1.479994 |
| C32 | H70 | 1.082053 |
| C33 | H72 | 1.081391 |
| C33 | H73 | 1.082088 |
| C34 | C35 | 1.475331 |
| C35 | C38 | 1.512309 |
| C35 | C37 | 1.507743 |
| C35 | H74 | 1.081966 |
| C36 | C39 | 1.463691 |
| C37 | C38 | 1.480995 |
| C37 | H75 | 1.081623 |
| C37 | H76 | 1.081501 |
| C38 | H77 | 1.082480 |
| C38 | H78 | 1.081489 |
| C39 | C41 | 1.395649 |
| C39 | C40 | 1.394360 |
| C40 | H79 | 1.081730 |
| C40 | C42 | 1.380960 |
| C41 | H80 | 1.082424 |
| C42 | H81 | 1.080748 |
| C42 | C43 | 1.385872 |
| C43 | H82 | 1.083251 |
Solvation input
| CPCM Dielectric | -0.07917642Eh |
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 | -2013.00306002 | Eh |
| Nuclear Repulsion | 5470.90766685 | Eh |
| Electronic Energy | -7483.91072686 | Eh |
| One Electron Energy | -13634.16119548 | Eh |
| Two Electron Energy | 6150.25046861 | Eh |
| Potential Energy | -4017.19649601 | Eh |
| Kinetic Energy | 2004.19343599 | Eh |
| Virial Ratio | 2.00439560 | |
| Dispersion correction | -0.055419571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.68278 | -42.91460 | 0.76819 |
| y | 11.05224 | -11.41945 | -0.36720 |
| z | -5.92366 | 4.43853 | -1.48513 |
| μ [Debye] | 4.35128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00306002 | Eh |
| Final Single Point Energy | -2013.05847959 | |
| CPCM Dielectric | -0.07917642 | Eh |
| Nuclear Repulsion | 5470.90766685 | Eh |
| Dispersion correction | -0.055419571 | Eh |
Report data
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