GENERAL INFO
| Title: | Afidopyropen_CONF225_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351811 |
| 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 | 1.317617 |
| O1 | C15 | 1.456621 |
| O2 | C28 | 1.327125 |
| O2 | C19 | 1.435681 |
| O3 | C18 | 1.407651 |
| O3 | H66 | 0.963836 |
| O4 | C21 | 1.412649 |
| O4 | H67 | 0.964010 |
| O5 | C23 | 1.429388 |
| O5 | C34 | 1.327503 |
| O6 | C36 | 1.341002 |
| O6 | C29 | 1.369808 |
| O7 | C28 | 1.209711 |
| O8 | C29 | 1.213210 |
| O9 | C34 | 1.208925 |
| N10 | C41 | 1.322185 |
| N10 | C43 | 1.328277 |
| C11 | C22 | 1.540048 |
| C11 | C13 | 1.561036 |
| C11 | C12 | 1.560302 |
| C11 | C17 | 1.537827 |
| C12 | C16 | 1.528159 |
| C12 | C14 | 1.553705 |
| C12 | H44 | 1.099535 |
| C13 | C15 | 1.540333 |
| C13 | C21 | 1.535253 |
| C13 | H45 | 1.099507 |
| C14 | C19 | 1.538200 |
| C14 | C24 | 1.532999 |
| C14 | C23 | 1.541358 |
| C15 | C25 | 1.522534 |
| C15 | C18 | 1.538143 |
| C16 | H47 | 1.089376 |
| C16 | H46 | 1.093472 |
| C16 | C18 | 1.520459 |
| C17 | C20 | 1.522865 |
| C17 | H48 | 1.096019 |
| C17 | H49 | 1.092554 |
| C18 | H50 | 1.096206 |
| C19 | C20 | 1.514371 |
| C19 | H51 | 1.092447 |
| C20 | H52 | 1.092417 |
| C20 | H53 | 1.093055 |
| C21 | H54 | 1.097024 |
| C21 | C26 | 1.503645 |
| C22 | H56 | 1.084556 |
| C22 | H57 | 1.087892 |
| C22 | H55 | 1.088715 |
| C23 | H58 | 1.090551 |
| C23 | H59 | 1.089488 |
| C24 | H62 | 1.091007 |
| C24 | H61 | 1.091170 |
| C24 | H60 | 1.086645 |
| C25 | H63 | 1.088226 |
| C25 | H65 | 1.087736 |
| C25 | H64 | 1.090454 |
| C26 | C29 | 1.424688 |
| C26 | C27 | 1.365901 |
| C27 | C31 | 1.427367 |
| C28 | C30 | 1.476636 |
| C30 | C32 | 1.507579 |
| C30 | H68 | 1.082411 |
| C30 | C33 | 1.509994 |
| C31 | H69 | 1.080375 |
| C31 | C36 | 1.346226 |
| C32 | H71 | 1.081871 |
| C32 | H70 | 1.082381 |
| C32 | C33 | 1.480166 |
| C33 | H72 | 1.081850 |
| C33 | H73 | 1.082441 |
| C34 | C35 | 1.476799 |
| C35 | C37 | 1.511452 |
| C35 | H74 | 1.082569 |
| C35 | C38 | 1.507853 |
| C36 | C39 | 1.462824 |
| C37 | C38 | 1.481339 |
| C37 | H76 | 1.082346 |
| C37 | H75 | 1.082028 |
| C38 | H77 | 1.081951 |
| C38 | H78 | 1.082214 |
| C39 | C40 | 1.393847 |
| C39 | C41 | 1.395475 |
| C40 | H79 | 1.081821 |
| C40 | C42 | 1.382993 |
| C41 | H80 | 1.084633 |
| C42 | H81 | 1.081226 |
| C42 | C43 | 1.385587 |
| C43 | H82 | 1.083977 |
Solvation input
| CPCM Dielectric | -0.06344269Eh |
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 | -2013.00927469 | Eh |
| Nuclear Repulsion | 5448.91867826 | Eh |
| Electronic Energy | -7461.92795295 | Eh |
| One Electron Energy | -13590.89827280 | Eh |
| Two Electron Energy | 6128.97031986 | Eh |
| Potential Energy | -4017.22466445 | Eh |
| Kinetic Energy | 2004.21538976 | Eh |
| Virial Ratio | 2.00438769 | |
| Dispersion correction | -0.054705349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.26538 | -44.62853 | 1.63686 |
| y | 12.75337 | -11.46659 | 1.28679 |
| z | -4.59452 | 4.13765 | -0.45688 |
| μ [Debye] | 5.41818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00927469 | Eh |
| Final Single Point Energy | -2013.06398004 | |
| CPCM Dielectric | -0.06344269 | Eh |
| Nuclear Repulsion | 5448.91867826 | Eh |
| Dispersion correction | -0.054705349 | Eh |
Report data
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