GENERAL INFO
| Title: | Afidopyropen_CONF84_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351796 |
| 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 | 1.317659 |
| O1 | C15 | 1.457288 |
| O2 | C28 | 1.327637 |
| O2 | C19 | 1.434930 |
| O3 | C18 | 1.408425 |
| O3 | H66 | 0.962865 |
| O4 | C21 | 1.412463 |
| O4 | H67 | 0.963968 |
| O5 | C23 | 1.429848 |
| O5 | C34 | 1.331094 |
| O6 | C36 | 1.340929 |
| O6 | C29 | 1.370326 |
| O7 | C28 | 1.209693 |
| O8 | C29 | 1.212889 |
| O9 | C34 | 1.208883 |
| N10 | C41 | 1.323905 |
| N10 | C43 | 1.326950 |
| C11 | C13 | 1.561055 |
| C11 | C22 | 1.539526 |
| C11 | C12 | 1.557520 |
| C11 | C17 | 1.538163 |
| C12 | C14 | 1.555151 |
| C12 | H44 | 1.098526 |
| C12 | C16 | 1.526890 |
| C13 | C15 | 1.540749 |
| C13 | C21 | 1.535273 |
| C13 | H45 | 1.099315 |
| C14 | C19 | 1.537958 |
| C14 | C24 | 1.533188 |
| C14 | C23 | 1.539254 |
| C15 | C25 | 1.523140 |
| C15 | C18 | 1.531127 |
| C16 | H46 | 1.092466 |
| C16 | C18 | 1.522175 |
| C16 | H47 | 1.092593 |
| C17 | H48 | 1.096070 |
| C17 | C20 | 1.522480 |
| C17 | H49 | 1.092553 |
| C18 | H50 | 1.101156 |
| C19 | C20 | 1.515962 |
| C19 | H51 | 1.094410 |
| C20 | H52 | 1.092539 |
| C20 | H53 | 1.092843 |
| C21 | H54 | 1.096869 |
| C21 | C26 | 1.503263 |
| C22 | H57 | 1.088169 |
| C22 | H56 | 1.084539 |
| C22 | H55 | 1.088811 |
| C23 | H59 | 1.090437 |
| C23 | H58 | 1.089521 |
| C24 | H60 | 1.090489 |
| C24 | H62 | 1.091368 |
| C24 | H61 | 1.086478 |
| C25 | H64 | 1.088443 |
| C25 | H63 | 1.087282 |
| C25 | H65 | 1.089126 |
| C26 | C29 | 1.424989 |
| C26 | C27 | 1.365534 |
| C27 | C31 | 1.427305 |
| C28 | C30 | 1.476398 |
| C30 | C32 | 1.506223 |
| C30 | H68 | 1.082383 |
| C30 | C33 | 1.510297 |
| C31 | H69 | 1.080399 |
| C31 | C36 | 1.346015 |
| C32 | H71 | 1.081870 |
| C32 | H70 | 1.082353 |
| C32 | C33 | 1.480565 |
| C33 | H72 | 1.081769 |
| C33 | H73 | 1.082298 |
| C34 | C35 | 1.475765 |
| C35 | C37 | 1.505534 |
| C35 | H74 | 1.082354 |
| C35 | C38 | 1.512068 |
| C36 | C39 | 1.463123 |
| C37 | C38 | 1.480121 |
| C37 | H75 | 1.081929 |
| C37 | H76 | 1.082324 |
| C38 | H77 | 1.082404 |
| C38 | H78 | 1.081829 |
| C39 | C41 | 1.396130 |
| C39 | C40 | 1.393294 |
| C40 | H79 | 1.082455 |
| C40 | C42 | 1.381598 |
| C41 | H80 | 1.083641 |
| C42 | H81 | 1.081113 |
| C42 | C43 | 1.386664 |
| C43 | H82 | 1.084055 |
Solvation input
| CPCM Dielectric | -0.06407122Eh |
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 | -2013.01166702 | Eh |
| Nuclear Repulsion | 5418.93732928 | Eh |
| Electronic Energy | -7431.94899630 | Eh |
| One Electron Energy | -13531.22720596 | Eh |
| Two Electron Energy | 6099.27820966 | Eh |
| Potential Energy | -4017.22990384 | Eh |
| Kinetic Energy | 2004.21823682 | Eh |
| Virial Ratio | 2.00438746 | |
| Dispersion correction | -0.054272785 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.99023 | -44.17005 | 0.82018 |
| y | 7.62109 | -8.92803 | -1.30694 |
| z | -9.61315 | 6.37561 | -3.23754 |
| μ [Debye] | 9.11596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.01166702 | Eh |
| Final Single Point Energy | -2013.06593981 | |
| CPCM Dielectric | -0.06407122 | Eh |
| Nuclear Repulsion | 5418.93732928 | Eh |
| Dispersion correction | -0.054272785 | Eh |
Report data
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