GENERAL INFO
| Title: | Afidopyropen_CONF116_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351794 |
| 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 | 1.319408 |
| O1 | C15 | 1.458388 |
| O2 | C28 | 1.327433 |
| O2 | C19 | 1.438523 |
| O3 | C18 | 1.411022 |
| O3 | H66 | 0.963337 |
| O4 | C21 | 1.415085 |
| O4 | H67 | 0.963844 |
| O5 | C23 | 1.429384 |
| O5 | C34 | 1.326137 |
| O6 | C29 | 1.369935 |
| O6 | C36 | 1.343318 |
| O7 | C28 | 1.211948 |
| O8 | C29 | 1.216480 |
| O9 | C34 | 1.211868 |
| N10 | C41 | 1.322780 |
| N10 | C43 | 1.330158 |
| C11 | C13 | 1.561659 |
| C11 | C22 | 1.540248 |
| C11 | C12 | 1.557761 |
| C11 | C17 | 1.537618 |
| C12 | C16 | 1.526974 |
| C12 | C14 | 1.553104 |
| C12 | H44 | 1.099177 |
| C13 | C15 | 1.541018 |
| C13 | C21 | 1.535086 |
| C13 | H45 | 1.099192 |
| C14 | C19 | 1.539485 |
| C14 | C24 | 1.532292 |
| C14 | C23 | 1.538765 |
| C15 | C25 | 1.522549 |
| C15 | C18 | 1.530522 |
| C16 | H47 | 1.090906 |
| C16 | H46 | 1.092364 |
| C16 | C18 | 1.520450 |
| C17 | C20 | 1.522006 |
| C17 | H49 | 1.092283 |
| C17 | H48 | 1.095777 |
| C18 | H50 | 1.101180 |
| C19 | C20 | 1.514913 |
| C19 | H51 | 1.092243 |
| C20 | H52 | 1.092393 |
| C20 | H53 | 1.092623 |
| C21 | H54 | 1.096261 |
| C21 | C26 | 1.503474 |
| C22 | H57 | 1.087726 |
| C22 | H56 | 1.083974 |
| C22 | H55 | 1.088737 |
| C23 | H59 | 1.089087 |
| C23 | H58 | 1.091527 |
| C24 | H61 | 1.090435 |
| C24 | H60 | 1.091110 |
| C24 | H62 | 1.086536 |
| C25 | H63 | 1.088271 |
| C25 | H65 | 1.087077 |
| C25 | H64 | 1.088923 |
| C26 | C29 | 1.422628 |
| C26 | C27 | 1.366372 |
| C27 | C31 | 1.426021 |
| C28 | C30 | 1.474611 |
| C30 | C32 | 1.508973 |
| C30 | H68 | 1.081870 |
| C30 | C33 | 1.509440 |
| C31 | H69 | 1.079671 |
| C31 | C36 | 1.347097 |
| C32 | H71 | 1.081457 |
| C32 | H70 | 1.082073 |
| C32 | C33 | 1.479857 |
| C33 | H72 | 1.081406 |
| C33 | H73 | 1.082043 |
| C34 | C35 | 1.475031 |
| C35 | C37 | 1.508857 |
| C35 | H74 | 1.081963 |
| C35 | C38 | 1.511195 |
| C36 | C39 | 1.464140 |
| C37 | H75 | 1.081613 |
| C37 | H76 | 1.081721 |
| C37 | C38 | 1.481023 |
| C38 | H77 | 1.082351 |
| C38 | H78 | 1.081522 |
| C39 | C40 | 1.394582 |
| C39 | C41 | 1.395915 |
| C40 | H79 | 1.081050 |
| C40 | C42 | 1.383270 |
| C41 | H80 | 1.083126 |
| C42 | H81 | 1.080795 |
| C42 | C43 | 1.383960 |
| C43 | H82 | 1.083140 |
Solvation input
| CPCM Dielectric | -0.07595969Eh |
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 | -2013.00221462 | Eh |
| Nuclear Repulsion | 5468.39291830 | Eh |
| Electronic Energy | -7481.39513292 | Eh |
| One Electron Energy | -13629.48240659 | Eh |
| Two Electron Energy | 6148.08727367 | Eh |
| Potential Energy | -4017.19925618 | Eh |
| Kinetic Energy | 2004.19704156 | Eh |
| Virial Ratio | 2.00439337 | |
| Dispersion correction | -0.055185981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.54650 | -42.86637 | 1.68013 |
| y | 11.41616 | -11.43063 | -0.01447 |
| z | -2.58690 | 3.01363 | 0.42673 |
| μ [Debye] | 4.40630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00221462 | Eh |
| Final Single Point Energy | -2013.0574006 | |
| CPCM Dielectric | -0.07595969 | Eh |
| Nuclear Repulsion | 5468.3929183 | Eh |
| Dispersion correction | -0.055185981 | Eh |
Report data
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