GENERAL INFO
| Title: | Afidopyropen_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351769 |
| 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 | 1.318652 |
| O1 | C15 | 1.460102 |
| O2 | C28 | 1.326505 |
| O2 | C19 | 1.436906 |
| O3 | C18 | 1.411132 |
| O3 | H66 | 0.963383 |
| O4 | C21 | 1.415032 |
| O4 | H67 | 0.963892 |
| O5 | C23 | 1.431555 |
| O5 | C34 | 1.330946 |
| O6 | C36 | 1.343705 |
| O6 | C29 | 1.370994 |
| O7 | C28 | 1.212664 |
| O8 | C29 | 1.216351 |
| O9 | C34 | 1.211577 |
| N10 | C41 | 1.325645 |
| N10 | C43 | 1.327876 |
| C11 | C13 | 1.560563 |
| C11 | C22 | 1.539944 |
| C11 | C12 | 1.557701 |
| C11 | C17 | 1.537847 |
| C12 | C14 | 1.555820 |
| C12 | H44 | 1.098234 |
| C12 | C16 | 1.527860 |
| C13 | C15 | 1.538484 |
| C13 | C21 | 1.534545 |
| C13 | H45 | 1.099241 |
| C14 | C24 | 1.533021 |
| C14 | C19 | 1.537909 |
| C14 | C23 | 1.539780 |
| C15 | C25 | 1.521107 |
| C15 | C18 | 1.538266 |
| C16 | H46 | 1.092451 |
| C16 | C18 | 1.517925 |
| C16 | H47 | 1.090923 |
| C17 | H48 | 1.095973 |
| C17 | C20 | 1.522227 |
| C17 | H49 | 1.092365 |
| C18 | H50 | 1.100045 |
| C19 | C20 | 1.515236 |
| C19 | H51 | 1.094413 |
| C20 | H52 | 1.092259 |
| C20 | H53 | 1.092424 |
| C21 | H54 | 1.095801 |
| C21 | C26 | 1.503259 |
| C22 | H57 | 1.087888 |
| C22 | H56 | 1.083920 |
| C22 | H55 | 1.088430 |
| C23 | H58 | 1.088803 |
| C23 | H59 | 1.089506 |
| C24 | H61 | 1.086172 |
| C24 | H62 | 1.090964 |
| C24 | H60 | 1.089886 |
| C25 | H65 | 1.088520 |
| C25 | H64 | 1.087203 |
| C25 | H63 | 1.089628 |
| C26 | C29 | 1.423213 |
| C26 | C27 | 1.366617 |
| C27 | C31 | 1.426334 |
| C28 | C30 | 1.474768 |
| C30 | H68 | 1.081790 |
| C30 | C32 | 1.506553 |
| C30 | C33 | 1.510294 |
| C31 | H69 | 1.079863 |
| C31 | C36 | 1.346533 |
| C32 | H70 | 1.081944 |
| C32 | C33 | 1.480001 |
| C32 | H71 | 1.081536 |
| C33 | H72 | 1.081510 |
| C33 | H73 | 1.082255 |
| C34 | C35 | 1.474050 |
| C35 | C38 | 1.512109 |
| C35 | H74 | 1.081685 |
| C35 | C37 | 1.505963 |
| C36 | C39 | 1.463585 |
| C37 | C38 | 1.479259 |
| C37 | H75 | 1.081489 |
| C37 | H76 | 1.081881 |
| C38 | H78 | 1.081309 |
| C38 | H77 | 1.082180 |
| C39 | C41 | 1.395492 |
| C39 | C40 | 1.394326 |
| C40 | H79 | 1.081721 |
| C40 | C42 | 1.380942 |
| C41 | H80 | 1.082350 |
| C42 | H81 | 1.080684 |
| C42 | C43 | 1.385832 |
| C43 | H82 | 1.083141 |
Solvation input
| CPCM Dielectric | -0.07744196Eh |
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 | -2013.00531430 | Eh |
| Nuclear Repulsion | 5421.50945258 | Eh |
| Electronic Energy | -7434.51476688 | Eh |
| One Electron Energy | -13536.09756610 | Eh |
| Two Electron Energy | 6101.58279922 | Eh |
| Potential Energy | -4017.19857358 | Eh |
| Kinetic Energy | 2004.19325928 | Eh |
| Virial Ratio | 2.00439681 | |
| Dispersion correction | -0.054570738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.28257 | -43.89105 | -0.60848 |
| y | 8.89370 | -9.57026 | -0.67656 |
| z | -9.67223 | 6.24381 | -3.42842 |
| μ [Debye] | 9.01607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2013.0053143 | Eh |
| Final Single Point Energy | -2013.05988504 | |
| CPCM Dielectric | -0.07744196 | Eh |
| Nuclear Repulsion | 5421.50945258 | Eh |
| Dispersion correction | -0.054570738 | Eh |
Report data
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