GENERAL INFO
| Title: | fenpicoxamid_CONF708_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422644 |
| 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 | 1.423335 |
| O1 | C24 | 1.344969 |
| O2 | C16 | 1.430533 |
| O2 | C23 | 1.332297 |
| O3 | C22 | 1.421714 |
| O3 | C18 | 1.337749 |
| O4 | C18 | 1.197445 |
| O5 | C23 | 1.196764 |
| O6 | C24 | 1.197190 |
| O7 | C33 | 1.214527 |
| O8 | C39 | 1.396349 |
| O8 | C35 | 1.348863 |
| O9 | C44 | 1.408127 |
| O9 | C36 | 1.336675 |
| O10 | C39 | 1.406237 |
| O10 | C41 | 1.342541 |
| O11 | C41 | 1.200385 |
| N12 | H59 | 1.011142 |
| N12 | C21 | 1.430539 |
| N12 | C33 | 1.347956 |
| N13 | C34 | 1.332978 |
| N13 | C37 | 1.313614 |
| C14 | C15 | 1.543595 |
| C14 | C18 | 1.518129 |
| C14 | C17 | 1.534947 |
| C14 | H45 | 1.094581 |
| C15 | H46 | 1.094374 |
| C15 | C16 | 1.536467 |
| C16 | H47 | 1.094943 |
| C16 | C19 | 1.515371 |
| C17 | H48 | 1.091383 |
| C17 | H49 | 1.091200 |
| C17 | C20 | 1.504597 |
| C19 | H51 | 1.090164 |
| C19 | H50 | 1.088862 |
| C19 | H52 | 1.089173 |
| C20 | C26 | 1.390962 |
| C20 | C27 | 1.392683 |
| C21 | C22 | 1.556304 |
| C21 | H53 | 1.092049 |
| C21 | C23 | 1.515266 |
| C22 | H55 | 1.088199 |
| C22 | H54 | 1.089636 |
| C24 | C25 | 1.511996 |
| C25 | H56 | 1.091727 |
| C25 | C30 | 1.528914 |
| C25 | C31 | 1.528019 |
| C26 | H57 | 1.082556 |
| C26 | C28 | 1.387708 |
| C27 | C29 | 1.385539 |
| C27 | H58 | 1.084624 |
| C28 | H60 | 1.082156 |
| C28 | C32 | 1.386158 |
| C29 | C32 | 1.387657 |
| C29 | H61 | 1.082258 |
| C30 | H63 | 1.090644 |
| C30 | H62 | 1.090074 |
| C30 | H64 | 1.089828 |
| C31 | H66 | 1.090166 |
| C31 | H67 | 1.089762 |
| C31 | H65 | 1.090676 |
| C32 | H68 | 1.082041 |
| C33 | C34 | 1.506802 |
| C34 | C35 | 1.387779 |
| C35 | C36 | 1.407603 |
| C36 | C38 | 1.385670 |
| C37 | H69 | 1.083770 |
| C37 | C38 | 1.387303 |
| C38 | H70 | 1.080774 |
| C39 | H72 | 1.087677 |
| C39 | H71 | 1.093084 |
| C40 | C43 | 1.524373 |
| C40 | C42 | 1.532005 |
| C40 | H73 | 1.092383 |
| C40 | C41 | 1.509589 |
| C42 | H76 | 1.090170 |
| C42 | H75 | 1.090701 |
| C42 | H74 | 1.090225 |
| C43 | H78 | 1.090681 |
| C43 | H79 | 1.088046 |
| C43 | H77 | 1.089399 |
| C44 | H80 | 1.086942 |
| C44 | H82 | 1.093551 |
| C44 | H81 | 1.093767 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43440786 | Eh |
| Nuclear Repulsion | 5554.72199779 | Eh |
| Electronic Energy | -7696.15640565 | Eh |
| One Electron Energy | -13981.79798357 | Eh |
| Two Electron Energy | 6285.64157791 | Eh |
| Potential Energy | -4273.98228261 | Eh |
| Kinetic Energy | 2132.54787475 | Eh |
| Virial Ratio | 2.00416710 | |
| Dispersion correction | -0.049581643 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.89986 | 24.87543 | 0.97557 |
| y | 1.45611 | -2.94931 | -1.49319 |
| z | 16.23932 | -16.59191 | -0.35258 |
| μ [Debye] | 4.62138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43440786 | Eh |
| Final Single Point Energy | -2141.4839895 | |
| Nuclear Repulsion | 5554.72199779 | Eh |
| Dispersion correction | -0.049581643 | Eh |
Report data
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