GENERAL INFO
| Title: | Afidopyropen_CONF386_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351803 |
| 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 | 1.317811 |
| O1 | C15 | 1.456583 |
| O2 | C28 | 1.326703 |
| O2 | C19 | 1.436259 |
| O3 | H66 | 0.963702 |
| O3 | C18 | 1.407215 |
| O4 | H67 | 0.963797 |
| O4 | C21 | 1.412986 |
| O5 | C23 | 1.430417 |
| O5 | C34 | 1.325873 |
| O6 | C29 | 1.370308 |
| O6 | C36 | 1.341191 |
| O7 | C28 | 1.209333 |
| O8 | C29 | 1.212696 |
| O9 | C34 | 1.209372 |
| N10 | C41 | 1.321478 |
| N10 | C43 | 1.328477 |
| C11 | C17 | 1.536097 |
| C11 | C13 | 1.561705 |
| C11 | C22 | 1.539618 |
| C11 | C12 | 1.558526 |
| C12 | C14 | 1.563728 |
| C12 | H44 | 1.100595 |
| C12 | C16 | 1.530756 |
| C13 | C15 | 1.538647 |
| C13 | C21 | 1.534808 |
| C13 | H45 | 1.099749 |
| C14 | C19 | 1.542681 |
| C14 | C24 | 1.529949 |
| C14 | C23 | 1.537426 |
| C15 | C25 | 1.522703 |
| C15 | C18 | 1.536463 |
| C16 | C18 | 1.522105 |
| C16 | H46 | 1.093695 |
| C16 | H47 | 1.090028 |
| C17 | C20 | 1.519690 |
| C17 | H48 | 1.095931 |
| C17 | H49 | 1.092429 |
| C18 | H50 | 1.096207 |
| C19 | C20 | 1.515050 |
| C19 | H51 | 1.094231 |
| C20 | H52 | 1.092906 |
| C20 | H53 | 1.093039 |
| C21 | H54 | 1.096531 |
| C21 | C26 | 1.503008 |
| C22 | H57 | 1.084336 |
| C22 | H55 | 1.088001 |
| C22 | H56 | 1.088751 |
| C23 | H58 | 1.089812 |
| C23 | H59 | 1.094380 |
| C24 | H60 | 1.086663 |
| C24 | H61 | 1.089197 |
| C24 | H62 | 1.091289 |
| C25 | H64 | 1.088297 |
| C25 | H63 | 1.087416 |
| C25 | H65 | 1.090508 |
| C26 | C27 | 1.365506 |
| C26 | C29 | 1.424660 |
| C27 | C31 | 1.427424 |
| C28 | C30 | 1.477517 |
| C30 | C32 | 1.510447 |
| C30 | H68 | 1.082365 |
| C30 | C33 | 1.506257 |
| C31 | C36 | 1.347224 |
| C31 | H69 | 1.079915 |
| C32 | H71 | 1.081859 |
| C32 | H70 | 1.082471 |
| C32 | C33 | 1.480615 |
| C33 | H72 | 1.082003 |
| C33 | H73 | 1.082365 |
| C34 | C35 | 1.476550 |
| C35 | C38 | 1.508613 |
| C35 | C37 | 1.508228 |
| C35 | H74 | 1.082269 |
| C36 | C39 | 1.464135 |
| C37 | H76 | 1.082339 |
| C37 | C38 | 1.480743 |
| C37 | H75 | 1.081964 |
| C38 | H78 | 1.081960 |
| C38 | H77 | 1.082308 |
| C39 | C40 | 1.394558 |
| C39 | C41 | 1.396378 |
| C40 | H79 | 1.081377 |
| C40 | C42 | 1.383165 |
| C41 | H80 | 1.083922 |
| C42 | H81 | 1.081172 |
| C42 | C43 | 1.384813 |
| C43 | H82 | 1.083919 |
Solvation input
| CPCM Dielectric | -0.06569768Eh |
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 | -2013.00907102 | Eh |
| Nuclear Repulsion | 5336.78389908 | Eh |
| Electronic Energy | -7349.79297010 | Eh |
| One Electron Energy | -13366.05743584 | Eh |
| Two Electron Energy | 6016.26446573 | Eh |
| Potential Energy | -4017.23205535 | Eh |
| Kinetic Energy | 2004.22298433 | Eh |
| Virial Ratio | 2.00438379 | |
| Dispersion correction | -0.053734134 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.64199 | -49.27239 | 1.36959 |
| y | 8.82373 | -7.21200 | 1.61173 |
| z | -8.15550 | 7.77970 | -0.37580 |
| μ [Debye] | 5.46026 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00907102 | Eh |
| Final Single Point Energy | -2013.06280515 | |
| CPCM Dielectric | -0.06569768 | Eh |
| Nuclear Repulsion | 5336.78389908 | Eh |
| Dispersion correction | -0.053734134 | Eh |
Report data
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