GENERAL INFO
| Title: | Afidopyropen_CONF319_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351775 |
| 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 | 1.319208 |
| O1 | C15 | 1.459145 |
| O2 | C19 | 1.436148 |
| O2 | C28 | 1.325832 |
| O3 | C18 | 1.412083 |
| O3 | H66 | 0.963286 |
| O4 | C21 | 1.414929 |
| O4 | H67 | 0.963689 |
| O5 | C23 | 1.430290 |
| O5 | C34 | 1.328085 |
| O6 | C36 | 1.343164 |
| O6 | C29 | 1.370215 |
| O7 | C28 | 1.213042 |
| O8 | C29 | 1.216562 |
| O9 | C34 | 1.212344 |
| N10 | C41 | 1.323531 |
| N10 | C43 | 1.329708 |
| C11 | C22 | 1.540747 |
| C11 | C13 | 1.560172 |
| C11 | C12 | 1.560109 |
| C11 | C17 | 1.537896 |
| C12 | C14 | 1.556722 |
| C12 | H44 | 1.099028 |
| C12 | C16 | 1.527016 |
| C13 | C15 | 1.539718 |
| C13 | C21 | 1.535112 |
| C13 | H45 | 1.099010 |
| C14 | C24 | 1.532505 |
| C14 | C19 | 1.536573 |
| C14 | C23 | 1.538123 |
| C15 | C25 | 1.522798 |
| C15 | C18 | 1.531240 |
| C16 | H46 | 1.092183 |
| C16 | C18 | 1.522067 |
| C16 | H47 | 1.092424 |
| C17 | C20 | 1.522227 |
| C17 | H48 | 1.096015 |
| C17 | H49 | 1.092159 |
| C18 | H50 | 1.100678 |
| C19 | C20 | 1.514354 |
| C19 | H51 | 1.093309 |
| C20 | H52 | 1.092345 |
| C20 | H53 | 1.092661 |
| C21 | H54 | 1.096173 |
| C21 | C26 | 1.503023 |
| C22 | H57 | 1.087869 |
| C22 | H56 | 1.083858 |
| C22 | H55 | 1.088769 |
| C23 | H59 | 1.089872 |
| C23 | H58 | 1.089002 |
| C24 | H62 | 1.090605 |
| C24 | H61 | 1.091025 |
| C24 | H60 | 1.085748 |
| C25 | H63 | 1.088210 |
| C25 | H65 | 1.086986 |
| C25 | H64 | 1.088879 |
| C26 | C29 | 1.423040 |
| C26 | C27 | 1.366998 |
| C27 | C31 | 1.426418 |
| C28 | C30 | 1.474316 |
| C30 | C32 | 1.510384 |
| C30 | C33 | 1.509021 |
| C30 | H68 | 1.081914 |
| C31 | H69 | 1.080063 |
| C31 | C36 | 1.346344 |
| C32 | C33 | 1.481099 |
| C32 | H70 | 1.081813 |
| C32 | H71 | 1.081631 |
| C33 | H72 | 1.081551 |
| C33 | H73 | 1.081554 |
| C34 | C35 | 1.473960 |
| C35 | H74 | 1.081798 |
| C35 | C37 | 1.511315 |
| C35 | C38 | 1.508638 |
| C36 | C39 | 1.462455 |
| C37 | H76 | 1.082213 |
| C37 | H75 | 1.081507 |
| C37 | C38 | 1.481006 |
| C38 | H77 | 1.081591 |
| C38 | H78 | 1.081624 |
| C39 | C40 | 1.393701 |
| C39 | C41 | 1.394562 |
| C40 | H79 | 1.081441 |
| C40 | C42 | 1.383078 |
| C41 | H80 | 1.083692 |
| C42 | H81 | 1.080782 |
| C42 | C43 | 1.384785 |
| C43 | H82 | 1.083167 |
Solvation input
| CPCM Dielectric | -0.08219615Eh |
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 | -2013.00127950 | Eh |
| Nuclear Repulsion | 5473.54099891 | Eh |
| Electronic Energy | -7486.54227841 | Eh |
| One Electron Energy | -13639.77299850 | Eh |
| Two Electron Energy | 6153.23072009 | Eh |
| Potential Energy | -4017.19938252 | Eh |
| Kinetic Energy | 2004.19810302 | Eh |
| Virial Ratio | 2.00439237 | |
| Dispersion correction | -0.056216548 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.35168 | -40.42759 | -0.07591 |
| y | 13.57443 | -13.16179 | 0.41264 |
| z | -8.86345 | 7.03379 | -1.82966 |
| μ [Debye] | 4.77133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.0012795 | Eh |
| Final Single Point Energy | -2013.05749605 | |
| CPCM Dielectric | -0.08219615 | Eh |
| Nuclear Repulsion | 5473.54099891 | Eh |
| Dispersion correction | -0.056216548 | Eh |
Report data
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