GENERAL INFO
| Title: | Afidopyropen_CONF239_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351809 |
| 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 | 1.318219 |
| O1 | C15 | 1.459377 |
| O2 | C28 | 1.324837 |
| O2 | C19 | 1.436884 |
| O3 | H66 | 0.963120 |
| O3 | C18 | 1.407406 |
| O4 | C21 | 1.412654 |
| O4 | H67 | 0.963879 |
| O5 | C23 | 1.428206 |
| O5 | C34 | 1.328362 |
| O6 | C29 | 1.370387 |
| O6 | C36 | 1.341189 |
| O7 | C28 | 1.209953 |
| O8 | C29 | 1.212432 |
| O9 | C34 | 1.209042 |
| N10 | C41 | 1.324132 |
| N10 | C43 | 1.326374 |
| C11 | C22 | 1.539028 |
| C11 | C13 | 1.560761 |
| C11 | C12 | 1.555428 |
| C11 | C17 | 1.535844 |
| C12 | C14 | 1.562348 |
| C12 | H44 | 1.100012 |
| C12 | C16 | 1.530914 |
| C13 | C15 | 1.537287 |
| C13 | C21 | 1.534628 |
| C13 | H45 | 1.099543 |
| C14 | C19 | 1.542256 |
| C14 | C24 | 1.529953 |
| C14 | C23 | 1.544401 |
| C15 | C25 | 1.521797 |
| C15 | C18 | 1.536692 |
| C16 | C18 | 1.519378 |
| C16 | H46 | 1.092773 |
| C16 | H47 | 1.090715 |
| C17 | C20 | 1.518670 |
| C17 | H49 | 1.092447 |
| C17 | H48 | 1.095823 |
| C18 | H50 | 1.100844 |
| C19 | C20 | 1.517474 |
| C19 | H51 | 1.095082 |
| C20 | H52 | 1.092816 |
| C20 | H53 | 1.093208 |
| C21 | C26 | 1.502888 |
| C21 | H54 | 1.096683 |
| C22 | H57 | 1.087898 |
| C22 | H56 | 1.084391 |
| C22 | H55 | 1.088845 |
| C23 | H58 | 1.089176 |
| C23 | H59 | 1.092101 |
| C24 | H62 | 1.090421 |
| C24 | H60 | 1.087245 |
| C24 | H61 | 1.089319 |
| C25 | H64 | 1.087046 |
| C25 | H63 | 1.089838 |
| C25 | H65 | 1.088655 |
| C26 | C27 | 1.364783 |
| C26 | C29 | 1.424635 |
| C27 | C31 | 1.427510 |
| C28 | C30 | 1.477985 |
| C30 | H68 | 1.082563 |
| C30 | C32 | 1.509110 |
| C30 | C33 | 1.506863 |
| C31 | C36 | 1.346991 |
| C31 | H69 | 1.080192 |
| C32 | H70 | 1.082352 |
| C32 | H71 | 1.081912 |
| C32 | C33 | 1.480883 |
| C33 | H73 | 1.082418 |
| C33 | H72 | 1.082084 |
| C34 | C35 | 1.476881 |
| C35 | C37 | 1.505572 |
| C35 | C38 | 1.510244 |
| C35 | H74 | 1.082481 |
| C36 | C39 | 1.463748 |
| C37 | C38 | 1.481014 |
| C37 | H75 | 1.081806 |
| C37 | H76 | 1.082262 |
| C38 | H78 | 1.082000 |
| C38 | H77 | 1.082545 |
| C39 | C41 | 1.396935 |
| C39 | C40 | 1.394195 |
| C40 | C42 | 1.381119 |
| C40 | H79 | 1.082079 |
| C41 | H80 | 1.083195 |
| C42 | C43 | 1.386746 |
| C42 | H81 | 1.081162 |
| C43 | H82 | 1.084022 |
Solvation input
| CPCM Dielectric | -0.06427196Eh |
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 | -2013.00819258 | Eh |
| Nuclear Repulsion | 5345.81879099 | Eh |
| Electronic Energy | -7358.82698358 | Eh |
| One Electron Energy | -13383.93857923 | Eh |
| Two Electron Energy | 6025.11159566 | Eh |
| Potential Energy | -4017.22736837 | Eh |
| Kinetic Energy | 2004.21917578 | Eh |
| Virial Ratio | 2.00438526 | |
| Dispersion correction | -0.054512787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.36161 | -50.05120 | 0.31040 |
| y | 5.49092 | -6.72413 | -1.23321 |
| z | -10.12028 | 8.27816 | -1.84212 |
| μ [Debye] | 5.68963 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00819258 | Eh |
| Final Single Point Energy | -2013.06270537 | |
| CPCM Dielectric | -0.06427196 | Eh |
| Nuclear Repulsion | 5345.81879099 | Eh |
| Dispersion correction | -0.054512787 | Eh |
Report data
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