GENERAL INFO
| Title: | fenpicoxamid_CONF320_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422650 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C31H38N2O11 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.420047 |
| O1 | C24 | 1.340599 |
| O2 | C23 | 1.332132 |
| O2 | C16 | 1.430880 |
| O3 | C18 | 1.341188 |
| O3 | C22 | 1.421767 |
| O4 | C18 | 1.196552 |
| O5 | C23 | 1.196604 |
| O6 | C24 | 1.199602 |
| O7 | C33 | 1.213739 |
| O8 | C39 | 1.399411 |
| O8 | C35 | 1.348045 |
| O9 | C44 | 1.408140 |
| O9 | C36 | 1.336384 |
| O10 | C39 | 1.401847 |
| O10 | C41 | 1.345828 |
| O11 | C41 | 1.199343 |
| N12 | C21 | 1.429434 |
| N12 | C33 | 1.350224 |
| N12 | H59 | 1.011049 |
| N13 | C34 | 1.333653 |
| N13 | C37 | 1.313266 |
| C14 | H45 | 1.093969 |
| C14 | C15 | 1.543360 |
| C14 | C17 | 1.539927 |
| C14 | C18 | 1.517866 |
| C15 | H46 | 1.094536 |
| C15 | C16 | 1.536561 |
| C16 | C19 | 1.515666 |
| C16 | H47 | 1.094801 |
| C17 | H48 | 1.093906 |
| C17 | H49 | 1.091536 |
| C17 | C20 | 1.506451 |
| C19 | H50 | 1.089161 |
| C19 | H51 | 1.088801 |
| C19 | H52 | 1.090518 |
| C20 | C27 | 1.390882 |
| C20 | C26 | 1.393468 |
| C21 | C23 | 1.515651 |
| C21 | C22 | 1.556330 |
| C21 | H53 | 1.091175 |
| C22 | H55 | 1.088444 |
| C22 | H54 | 1.090484 |
| C24 | C25 | 1.514372 |
| C25 | H56 | 1.094375 |
| C25 | C30 | 1.531216 |
| C25 | C31 | 1.521749 |
| C26 | H57 | 1.083957 |
| C26 | C28 | 1.385449 |
| C27 | H58 | 1.083216 |
| C27 | C29 | 1.388791 |
| C28 | H60 | 1.082322 |
| C28 | C32 | 1.388370 |
| C29 | H61 | 1.082463 |
| C29 | C32 | 1.385583 |
| C30 | H64 | 1.091838 |
| C30 | H62 | 1.089947 |
| C30 | H63 | 1.088398 |
| C31 | H67 | 1.090616 |
| C31 | H66 | 1.090619 |
| C31 | H65 | 1.088642 |
| C32 | H68 | 1.081990 |
| C33 | C34 | 1.507535 |
| C34 | C35 | 1.387538 |
| C35 | C36 | 1.408502 |
| C36 | C38 | 1.385223 |
| C37 | C38 | 1.387471 |
| C37 | H69 | 1.083745 |
| C38 | H70 | 1.080815 |
| C39 | H71 | 1.087501 |
| C39 | H72 | 1.092108 |
| C40 | H73 | 1.093428 |
| C40 | C42 | 1.532057 |
| C40 | C43 | 1.519825 |
| C40 | C41 | 1.508640 |
| C42 | H75 | 1.090067 |
| C42 | H76 | 1.091410 |
| C42 | H74 | 1.088858 |
| C43 | H78 | 1.090203 |
| C43 | H79 | 1.089096 |
| C43 | H77 | 1.089746 |
| C44 | H81 | 1.086914 |
| C44 | H82 | 1.093608 |
| C44 | H80 | 1.093670 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43289726 | Eh |
| Nuclear Repulsion | 5541.18532105 | Eh |
| Electronic Energy | -7682.61821831 | Eh |
| One Electron Energy | -13954.51243161 | Eh |
| Two Electron Energy | 6271.89421330 | Eh |
| Potential Energy | -4273.97786042 | Eh |
| Kinetic Energy | 2132.54496316 | Eh |
| Virial Ratio | 2.00416776 | |
| Dispersion correction | -0.052395733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.27077 | 28.15267 | 0.88190 |
| y | 0.86260 | -2.43058 | -1.56798 |
| z | -1.81377 | 2.22104 | 0.40728 |
| μ [Debye] | 4.68835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43289726 | Eh |
| Final Single Point Energy | -2141.48529299 | |
| Nuclear Repulsion | 5541.18532105 | Eh |
| Dispersion correction | -0.052395733 | Eh |
Report data
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