GENERAL INFO
| Title: | Afidopyropen_CONF228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351810 |
| 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 | 1.318067 |
| O1 | C15 | 1.456597 |
| O2 | C19 | 1.435956 |
| O2 | C28 | 1.327601 |
| O3 | C18 | 1.407475 |
| O3 | H66 | 0.963876 |
| O4 | C21 | 1.412891 |
| O4 | H67 | 0.964024 |
| O5 | C23 | 1.428574 |
| O5 | C34 | 1.328387 |
| O6 | C36 | 1.341052 |
| O6 | C29 | 1.369619 |
| O7 | C28 | 1.209274 |
| O8 | C29 | 1.213458 |
| O9 | C34 | 1.208837 |
| N10 | C41 | 1.321463 |
| N10 | C43 | 1.328644 |
| C11 | C13 | 1.560434 |
| C11 | C22 | 1.539497 |
| C11 | C12 | 1.557087 |
| C11 | C17 | 1.537849 |
| C12 | C16 | 1.528050 |
| C12 | C14 | 1.554103 |
| C12 | H44 | 1.098419 |
| C13 | C21 | 1.534972 |
| C13 | C15 | 1.539538 |
| C13 | H45 | 1.099755 |
| C14 | C19 | 1.538630 |
| C14 | C24 | 1.532594 |
| C14 | C23 | 1.538449 |
| C15 | C25 | 1.521975 |
| C15 | C18 | 1.538288 |
| C16 | H47 | 1.090355 |
| C16 | H46 | 1.094204 |
| C16 | C18 | 1.521216 |
| C17 | C20 | 1.521250 |
| C17 | H48 | 1.096044 |
| C17 | H49 | 1.092507 |
| C18 | H50 | 1.096938 |
| C19 | C20 | 1.515707 |
| C19 | H51 | 1.093177 |
| C20 | H52 | 1.092652 |
| C20 | H53 | 1.093227 |
| C21 | H54 | 1.096822 |
| C21 | C26 | 1.502835 |
| C22 | H56 | 1.088043 |
| C22 | H55 | 1.084200 |
| C22 | H57 | 1.088848 |
| C23 | H59 | 1.089573 |
| C23 | H58 | 1.092073 |
| C24 | H62 | 1.086907 |
| C24 | H60 | 1.091275 |
| C24 | H61 | 1.090528 |
| C25 | H64 | 1.088381 |
| C25 | H63 | 1.087838 |
| C25 | H65 | 1.090560 |
| C26 | C29 | 1.424491 |
| C26 | C27 | 1.365702 |
| C27 | C31 | 1.426985 |
| C28 | C30 | 1.476654 |
| C30 | H68 | 1.082313 |
| C30 | C32 | 1.507977 |
| C30 | C33 | 1.508989 |
| C31 | H69 | 1.079786 |
| C31 | C36 | 1.347278 |
| C32 | H70 | 1.082257 |
| C32 | H71 | 1.081827 |
| C32 | C33 | 1.480231 |
| C33 | H72 | 1.081813 |
| C33 | H73 | 1.082310 |
| C34 | C35 | 1.476517 |
| C35 | C37 | 1.509192 |
| C35 | H74 | 1.082149 |
| C35 | C38 | 1.509889 |
| C36 | C39 | 1.464534 |
| C37 | H75 | 1.081933 |
| C37 | H76 | 1.082015 |
| C37 | C38 | 1.480941 |
| C38 | H77 | 1.082125 |
| C38 | H78 | 1.081925 |
| C39 | C40 | 1.394714 |
| C39 | C41 | 1.396632 |
| C40 | H79 | 1.081347 |
| C40 | C42 | 1.383366 |
| C41 | H80 | 1.083891 |
| C42 | H81 | 1.081137 |
| C42 | C43 | 1.384804 |
| C43 | H82 | 1.083900 |
Solvation input
| CPCM Dielectric | -0.06456683Eh |
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 | -2013.01029077 | Eh |
| Nuclear Repulsion | 5451.84667617 | Eh |
| Electronic Energy | -7464.85696694 | Eh |
| One Electron Energy | -13595.93952318 | Eh |
| Two Electron Energy | 6131.08255625 | Eh |
| Potential Energy | -4017.22353289 | Eh |
| Kinetic Energy | 2004.21324212 | Eh |
| Virial Ratio | 2.00438928 | |
| Dispersion correction | -0.054537674 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.74761 | -42.58815 | 1.15946 |
| y | 12.21170 | -11.36046 | 0.85124 |
| z | -2.88155 | 3.12043 | 0.23888 |
| μ [Debye] | 3.70616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01029077 | Eh |
| Final Single Point Energy | -2013.06482844 | |
| CPCM Dielectric | -0.06456683 | Eh |
| Nuclear Repulsion | 5451.84667617 | Eh |
| Dispersion correction | -0.054537674 | Eh |
Report data
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