GENERAL INFO
| Title: | Afidopyropen_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351800 |
| 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 | 1.318296 |
| O1 | C15 | 1.459859 |
| O2 | C19 | 1.433390 |
| O2 | C28 | 1.326929 |
| O3 | C18 | 1.407924 |
| O3 | H66 | 0.962998 |
| O4 | C21 | 1.412345 |
| O4 | H67 | 0.963814 |
| O5 | C23 | 1.429964 |
| O5 | C34 | 1.331758 |
| O6 | C36 | 1.340877 |
| O6 | C29 | 1.370369 |
| O7 | C28 | 1.210024 |
| O8 | C29 | 1.212803 |
| O9 | C34 | 1.208770 |
| N10 | C43 | 1.328218 |
| N10 | C41 | 1.322102 |
| C11 | C22 | 1.539725 |
| C11 | C13 | 1.560209 |
| C11 | C12 | 1.557971 |
| C11 | C17 | 1.537282 |
| C12 | C14 | 1.556415 |
| C12 | H44 | 1.098390 |
| C12 | C16 | 1.528591 |
| C13 | C15 | 1.538335 |
| C13 | C21 | 1.534491 |
| C13 | H45 | 1.099519 |
| C14 | C24 | 1.533029 |
| C14 | C19 | 1.538460 |
| C14 | C23 | 1.539953 |
| C15 | C18 | 1.538826 |
| C15 | C25 | 1.521244 |
| C16 | H46 | 1.092661 |
| C16 | C18 | 1.518682 |
| C16 | H47 | 1.091149 |
| C17 | C20 | 1.521411 |
| C17 | H49 | 1.092536 |
| C17 | H48 | 1.096214 |
| C18 | H50 | 1.100640 |
| C19 | C20 | 1.515947 |
| C19 | H51 | 1.094789 |
| C20 | H52 | 1.092535 |
| C20 | H53 | 1.092516 |
| C21 | H54 | 1.096656 |
| C21 | C26 | 1.503105 |
| C22 | H55 | 1.088046 |
| C22 | H57 | 1.084430 |
| C22 | H56 | 1.088770 |
| C23 | H59 | 1.089971 |
| C23 | H58 | 1.089369 |
| C24 | H60 | 1.086409 |
| C24 | H61 | 1.091208 |
| C24 | H62 | 1.090292 |
| C25 | H65 | 1.088424 |
| C25 | H64 | 1.086933 |
| C25 | H63 | 1.089421 |
| C26 | C29 | 1.425272 |
| C26 | C27 | 1.365540 |
| C27 | C31 | 1.427569 |
| C28 | C30 | 1.476318 |
| C30 | C33 | 1.508488 |
| C30 | C32 | 1.509467 |
| C30 | H68 | 1.082259 |
| C31 | H69 | 1.080173 |
| C31 | C36 | 1.346782 |
| C32 | H70 | 1.081779 |
| C32 | C33 | 1.481418 |
| C32 | H71 | 1.081948 |
| C33 | H72 | 1.082016 |
| C33 | H73 | 1.081805 |
| C34 | C35 | 1.475617 |
| C35 | C38 | 1.512415 |
| C35 | C37 | 1.505815 |
| C35 | H74 | 1.082174 |
| C36 | C39 | 1.463263 |
| C37 | C38 | 1.479869 |
| C37 | H75 | 1.081755 |
| C37 | H76 | 1.082304 |
| C38 | H77 | 1.082195 |
| C38 | H78 | 1.081816 |
| C39 | C40 | 1.394034 |
| C39 | C41 | 1.395622 |
| C40 | H79 | 1.081647 |
| C40 | C42 | 1.383048 |
| C41 | H80 | 1.084401 |
| C42 | C43 | 1.385434 |
| C42 | H81 | 1.081146 |
| C43 | H82 | 1.083941 |
Solvation input
| CPCM Dielectric | -0.06110652Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.01135571 | Eh |
| Nuclear Repulsion | 5437.29947868 | Eh |
| Electronic Energy | -7450.31083440 | Eh |
| One Electron Energy | -13567.45977750 | Eh |
| Two Electron Energy | 6117.14894310 | Eh |
| Potential Energy | -4017.22375376 | Eh |
| Kinetic Energy | 2004.21239805 | Eh |
| Virial Ratio | 2.00439023 | |
| Dispersion correction | -0.055239918 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.58879 | -43.48101 | -0.89222 |
| y | 12.07785 | -11.84771 | 0.23014 |
| z | -8.15717 | 6.62374 | -1.53343 |
| μ [Debye] | 4.54721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01135571 | Eh |
| Final Single Point Energy | -2013.06659563 | |
| CPCM Dielectric | -0.06110652 | Eh |
| Nuclear Repulsion | 5437.29947868 | Eh |
| Dispersion correction | -0.055239918 | Eh |
Report data
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