GENERAL INFO
| Title: | Afidopyropen_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351771 |
| 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 | 1.318855 |
| O1 | C15 | 1.460452 |
| O2 | C28 | 1.326204 |
| O2 | C19 | 1.438659 |
| O3 | H66 | 0.963332 |
| O3 | C18 | 1.410861 |
| O4 | H67 | 0.963777 |
| O4 | C21 | 1.414988 |
| O5 | C23 | 1.431382 |
| O5 | C34 | 1.328237 |
| O6 | C29 | 1.370768 |
| O6 | C36 | 1.343335 |
| O7 | C28 | 1.212296 |
| O8 | C29 | 1.216147 |
| O9 | C34 | 1.211484 |
| N10 | C41 | 1.322838 |
| N10 | C43 | 1.330143 |
| C11 | C13 | 1.561084 |
| C11 | C22 | 1.538769 |
| C11 | C12 | 1.556544 |
| C11 | C17 | 1.536958 |
| C12 | C14 | 1.553177 |
| C12 | H44 | 1.098211 |
| C12 | C16 | 1.527920 |
| C13 | H45 | 1.099396 |
| C13 | C15 | 1.539753 |
| C13 | C21 | 1.533755 |
| C14 | C24 | 1.532646 |
| C14 | C19 | 1.539102 |
| C14 | C23 | 1.540220 |
| C15 | C25 | 1.521099 |
| C15 | C18 | 1.539361 |
| C16 | H47 | 1.089423 |
| C16 | H46 | 1.092667 |
| C16 | C18 | 1.517378 |
| C17 | H48 | 1.095723 |
| C17 | C20 | 1.521815 |
| C17 | H49 | 1.092356 |
| C18 | H50 | 1.101077 |
| C19 | C20 | 1.515989 |
| C19 | H51 | 1.093682 |
| C20 | H52 | 1.092409 |
| C20 | H53 | 1.092195 |
| C21 | H54 | 1.096022 |
| C21 | C26 | 1.502754 |
| C22 | H56 | 1.087839 |
| C22 | H55 | 1.084355 |
| C22 | H57 | 1.088441 |
| C23 | H59 | 1.088980 |
| C23 | H58 | 1.090908 |
| C24 | H61 | 1.090198 |
| C24 | H62 | 1.086951 |
| C24 | H60 | 1.091160 |
| C25 | H65 | 1.087082 |
| C25 | H64 | 1.089258 |
| C25 | H63 | 1.088171 |
| C26 | C29 | 1.422510 |
| C26 | C27 | 1.366435 |
| C27 | C31 | 1.425905 |
| C28 | C30 | 1.475159 |
| C30 | H68 | 1.081889 |
| C30 | C32 | 1.508922 |
| C30 | C33 | 1.509183 |
| C31 | C36 | 1.347052 |
| C31 | H69 | 1.079707 |
| C32 | H70 | 1.082056 |
| C32 | H71 | 1.081456 |
| C32 | C33 | 1.479980 |
| C33 | H72 | 1.081429 |
| C33 | H73 | 1.082024 |
| C34 | C35 | 1.474862 |
| C35 | H74 | 1.081857 |
| C35 | C37 | 1.511808 |
| C35 | C38 | 1.506572 |
| C36 | C39 | 1.463793 |
| C37 | C38 | 1.480093 |
| C37 | H76 | 1.082274 |
| C37 | H75 | 1.081403 |
| C38 | H77 | 1.082025 |
| C38 | H78 | 1.081401 |
| C39 | C40 | 1.394385 |
| C39 | C41 | 1.395911 |
| C40 | H79 | 1.081109 |
| C40 | C42 | 1.383286 |
| C41 | H80 | 1.083251 |
| C42 | H81 | 1.080759 |
| C42 | C43 | 1.384032 |
| C43 | H82 | 1.083110 |
Solvation input
| CPCM Dielectric | -0.07551114Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2013.00479903 | Eh |
| Nuclear Repulsion | 5431.46731656 | Eh |
| Electronic Energy | -7444.47211559 | Eh |
| One Electron Energy | -13555.28568345 | Eh |
| Two Electron Energy | 6110.81356786 | Eh |
| Potential Energy | -4017.19318858 | Eh |
| Kinetic Energy | 2004.18838955 | Eh |
| Virial Ratio | 2.00439899 | |
| Dispersion correction | -0.053583432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.49211 | -41.02027 | 0.47184 |
| y | 9.69135 | -10.20188 | -0.51053 |
| z | -6.15134 | 6.28487 | 0.13353 |
| μ [Debye] | 1.79931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00479903 | Eh |
| Final Single Point Energy | -2013.05838246 | |
| CPCM Dielectric | -0.07551114 | Eh |
| Nuclear Repulsion | 5431.46731656 | Eh |
| Dispersion correction | -0.053583432 | Eh |
Report data
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