GENERAL INFO
| Title: | Afidopyropen_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351773 |
| 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 | 1.319094 |
| O1 | C15 | 1.458018 |
| O2 | C28 | 1.326372 |
| O2 | C19 | 1.436406 |
| O3 | C18 | 1.411576 |
| O3 | H66 | 0.963219 |
| O4 | C21 | 1.415360 |
| O4 | H67 | 0.963818 |
| O5 | C23 | 1.430836 |
| O5 | C34 | 1.331081 |
| O6 | C36 | 1.343514 |
| O6 | C29 | 1.370985 |
| O7 | C28 | 1.212580 |
| O8 | C29 | 1.216490 |
| O9 | C34 | 1.211433 |
| N10 | C41 | 1.322960 |
| N10 | C43 | 1.329707 |
| C11 | C13 | 1.560760 |
| C11 | C22 | 1.539913 |
| C11 | C12 | 1.557399 |
| C11 | C17 | 1.538269 |
| C12 | C14 | 1.554754 |
| C12 | H44 | 1.098463 |
| C12 | C16 | 1.526778 |
| C13 | C15 | 1.540541 |
| C13 | C21 | 1.534899 |
| C13 | H45 | 1.099134 |
| C14 | C24 | 1.533230 |
| C14 | C19 | 1.537518 |
| C14 | C23 | 1.539137 |
| C15 | C25 | 1.523003 |
| C15 | C18 | 1.531103 |
| C16 | H46 | 1.092270 |
| C16 | C18 | 1.521740 |
| C16 | H47 | 1.092411 |
| C17 | H48 | 1.095839 |
| C17 | C20 | 1.522299 |
| C17 | H49 | 1.092302 |
| C18 | H50 | 1.100726 |
| C19 | C20 | 1.515142 |
| C19 | H51 | 1.094280 |
| C20 | H52 | 1.092224 |
| C20 | H53 | 1.092506 |
| C21 | H54 | 1.095922 |
| C21 | C26 | 1.502930 |
| C22 | H57 | 1.087867 |
| C22 | H56 | 1.083891 |
| C22 | H55 | 1.088526 |
| C23 | H58 | 1.088899 |
| C23 | H59 | 1.089885 |
| C24 | H60 | 1.090026 |
| C24 | H61 | 1.086233 |
| C24 | H62 | 1.091058 |
| C25 | H65 | 1.088172 |
| C25 | H64 | 1.087037 |
| C25 | H63 | 1.088914 |
| C26 | C29 | 1.423004 |
| C26 | C27 | 1.366275 |
| C27 | C31 | 1.426752 |
| C28 | C30 | 1.474835 |
| C30 | C32 | 1.506795 |
| C30 | H68 | 1.082033 |
| C30 | C33 | 1.509951 |
| C31 | H69 | 1.079827 |
| C31 | C36 | 1.346807 |
| C32 | H71 | 1.081527 |
| C32 | H70 | 1.082150 |
| C32 | C33 | 1.480485 |
| C33 | H72 | 1.081497 |
| C33 | H73 | 1.082368 |
| C34 | C35 | 1.474043 |
| C35 | C37 | 1.506719 |
| C35 | H74 | 1.081960 |
| C35 | C38 | 1.512007 |
| C36 | C39 | 1.463947 |
| C37 | C38 | 1.479741 |
| C37 | H75 | 1.081623 |
| C37 | H76 | 1.082078 |
| C38 | H77 | 1.082466 |
| C38 | H78 | 1.081393 |
| C39 | C40 | 1.394325 |
| C39 | C41 | 1.395541 |
| C40 | H79 | 1.081031 |
| C40 | C42 | 1.383035 |
| C41 | H80 | 1.083202 |
| C42 | H81 | 1.080752 |
| C42 | C43 | 1.384202 |
| C43 | H82 | 1.083102 |
Solvation input
| CPCM Dielectric | -0.07786942Eh |
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 | -2013.00455649 | Eh |
| Nuclear Repulsion | 5419.63563072 | Eh |
| Electronic Energy | -7432.64018721 | Eh |
| One Electron Energy | -13532.78345323 | Eh |
| Two Electron Energy | 6100.14326602 | Eh |
| Potential Energy | -4017.20089419 | Eh |
| Kinetic Energy | 2004.19633770 | Eh |
| Virial Ratio | 2.00439489 | |
| Dispersion correction | -0.054335032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.45777 | -43.95456 | 0.50321 |
| y | 8.71114 | -9.34607 | -0.63493 |
| z | -6.48708 | 4.91643 | -1.57065 |
| μ [Debye] | 4.49210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.00455649 | Eh |
| Final Single Point Energy | -2013.05889152 | |
| CPCM Dielectric | -0.07786942 | Eh |
| Nuclear Repulsion | 5419.63563072 | Eh |
| Dispersion correction | -0.054335032 | Eh |
Report data
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