GENERAL INFO
| Title: | Afidopyropen_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351812 |
| 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 | 1.317419 |
| O1 | C15 | 1.456394 |
| O2 | C28 | 1.327155 |
| O2 | C19 | 1.435592 |
| O3 | C18 | 1.407417 |
| O3 | H66 | 0.963942 |
| O4 | C21 | 1.412881 |
| O4 | H67 | 0.964122 |
| O5 | C23 | 1.429542 |
| O5 | C34 | 1.327597 |
| O6 | C36 | 1.341031 |
| O6 | C29 | 1.370140 |
| O7 | C28 | 1.209695 |
| O8 | C29 | 1.213155 |
| O9 | C34 | 1.208885 |
| N10 | C41 | 1.322143 |
| N10 | C43 | 1.328273 |
| C11 | C22 | 1.539814 |
| C11 | C13 | 1.561100 |
| C11 | C12 | 1.560384 |
| C11 | C17 | 1.537802 |
| C12 | C16 | 1.528124 |
| C12 | C14 | 1.553617 |
| C12 | H44 | 1.099423 |
| C13 | C15 | 1.540414 |
| C13 | C21 | 1.535147 |
| C13 | H45 | 1.099505 |
| C14 | C19 | 1.538200 |
| C14 | C24 | 1.532645 |
| C14 | C23 | 1.541845 |
| C15 | C25 | 1.522560 |
| C15 | C18 | 1.538356 |
| C16 | H47 | 1.089377 |
| C16 | H46 | 1.093415 |
| C16 | C18 | 1.520435 |
| C17 | C20 | 1.522933 |
| C17 | H48 | 1.096075 |
| C17 | H49 | 1.092601 |
| C18 | H50 | 1.096203 |
| C19 | C20 | 1.514377 |
| C19 | H51 | 1.092549 |
| C20 | H52 | 1.092426 |
| C20 | H53 | 1.093059 |
| C21 | H54 | 1.096915 |
| C21 | C26 | 1.503664 |
| C22 | H55 | 1.084626 |
| C22 | H56 | 1.087899 |
| C22 | H57 | 1.088684 |
| C23 | H58 | 1.090560 |
| C23 | H59 | 1.089468 |
| C24 | H62 | 1.091209 |
| C24 | H61 | 1.091216 |
| C24 | H60 | 1.086782 |
| C25 | H63 | 1.088117 |
| C25 | H65 | 1.087775 |
| C25 | H64 | 1.090414 |
| C26 | C29 | 1.424678 |
| C26 | C27 | 1.366016 |
| C27 | C31 | 1.427362 |
| C28 | C30 | 1.476704 |
| C30 | C32 | 1.507046 |
| C30 | H68 | 1.082441 |
| C30 | C33 | 1.510439 |
| C31 | H69 | 1.080352 |
| C31 | C36 | 1.346229 |
| C32 | H71 | 1.081880 |
| C32 | H70 | 1.082405 |
| C32 | C33 | 1.480397 |
| C33 | H72 | 1.081819 |
| C33 | H73 | 1.082501 |
| C34 | C35 | 1.476773 |
| C35 | C37 | 1.511761 |
| C35 | H74 | 1.082523 |
| C35 | C38 | 1.508293 |
| C36 | C39 | 1.462943 |
| C37 | C38 | 1.481687 |
| C37 | H76 | 1.082342 |
| C37 | H75 | 1.081988 |
| C38 | H77 | 1.081945 |
| C38 | H78 | 1.082265 |
| C39 | C40 | 1.393846 |
| C39 | C41 | 1.395541 |
| C40 | H79 | 1.081788 |
| C40 | C42 | 1.383004 |
| C41 | H80 | 1.084587 |
| C42 | H81 | 1.081214 |
| C42 | C43 | 1.385573 |
| C43 | H82 | 1.083953 |
Solvation input
| CPCM Dielectric | -0.06339153Eh |
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 | -2013.00927943 | Eh |
| Nuclear Repulsion | 5451.77214485 | Eh |
| Electronic Energy | -7464.78142428 | Eh |
| One Electron Energy | -13596.61921398 | Eh |
| Two Electron Energy | 6131.83778970 | Eh |
| Potential Energy | -4017.22124102 | Eh |
| Kinetic Energy | 2004.21196158 | Eh |
| Virial Ratio | 2.00438941 | |
| Dispersion correction | -0.054756647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.20759 | -44.54901 | 1.65857 |
| y | 12.69857 | -11.43968 | 1.25889 |
| z | -4.60478 | 4.14152 | -0.46327 |
| μ [Debye] | 5.42201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00927943 | Eh |
| Final Single Point Energy | -2013.06403608 | |
| CPCM Dielectric | -0.06339153 | Eh |
| Nuclear Repulsion | 5451.77214485 | Eh |
| Dispersion correction | -0.054756647 | Eh |
Report data
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