GENERAL INFO
| Title: | fenpicoxamid_CONF563_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422646 |
| 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 | C24 | 1.343643 |
| O1 | C15 | 1.424742 |
| O2 | C23 | 1.334836 |
| O2 | C16 | 1.428793 |
| O3 | C18 | 1.339365 |
| O3 | C22 | 1.419255 |
| O4 | C18 | 1.197112 |
| O5 | C23 | 1.195475 |
| O6 | C24 | 1.197639 |
| O7 | C33 | 1.212796 |
| O8 | C39 | 1.399198 |
| O8 | C35 | 1.347884 |
| O9 | C44 | 1.408197 |
| O9 | C36 | 1.336155 |
| O10 | C39 | 1.402174 |
| O10 | C41 | 1.345900 |
| O11 | C41 | 1.199508 |
| N12 | C33 | 1.351876 |
| N12 | C21 | 1.426856 |
| N12 | H59 | 1.010741 |
| N13 | C37 | 1.312966 |
| N13 | C34 | 1.333792 |
| C14 | C18 | 1.517703 |
| C14 | H45 | 1.094464 |
| C14 | C15 | 1.543905 |
| C14 | C17 | 1.535155 |
| C15 | H46 | 1.094246 |
| C15 | C16 | 1.535866 |
| C16 | H47 | 1.094916 |
| C16 | C19 | 1.515472 |
| C17 | H48 | 1.091290 |
| C17 | H49 | 1.091226 |
| C17 | C20 | 1.504652 |
| C19 | H50 | 1.088792 |
| C19 | H52 | 1.089159 |
| C19 | H51 | 1.090453 |
| C20 | C27 | 1.390757 |
| C20 | C26 | 1.392773 |
| C21 | C23 | 1.518919 |
| C21 | C22 | 1.553448 |
| C21 | H53 | 1.090596 |
| C22 | H54 | 1.090762 |
| C22 | H55 | 1.088763 |
| C24 | C25 | 1.512030 |
| C25 | C30 | 1.524078 |
| C25 | C31 | 1.531179 |
| C25 | H56 | 1.092460 |
| C26 | C28 | 1.385492 |
| C26 | H57 | 1.084480 |
| C27 | H58 | 1.082485 |
| C27 | C29 | 1.387761 |
| C28 | C32 | 1.387642 |
| C28 | H60 | 1.082233 |
| C29 | H61 | 1.082175 |
| C29 | C32 | 1.386140 |
| C30 | H63 | 1.090305 |
| C30 | H62 | 1.090055 |
| C30 | H64 | 1.089085 |
| C31 | H66 | 1.089917 |
| C31 | H65 | 1.090616 |
| C31 | H67 | 1.090131 |
| C32 | H68 | 1.082043 |
| C33 | C34 | 1.508846 |
| C34 | C35 | 1.387791 |
| C35 | C36 | 1.408752 |
| C36 | C38 | 1.385096 |
| C37 | C38 | 1.387448 |
| C37 | H69 | 1.083786 |
| C38 | H70 | 1.080704 |
| C39 | H71 | 1.087584 |
| C39 | H72 | 1.092470 |
| C40 | C41 | 1.508649 |
| C40 | H73 | 1.093391 |
| C40 | C42 | 1.532034 |
| C40 | C43 | 1.520103 |
| C42 | H76 | 1.090020 |
| C42 | H75 | 1.088880 |
| C42 | H74 | 1.091331 |
| C43 | H79 | 1.090135 |
| C43 | H77 | 1.089306 |
| C43 | H78 | 1.089832 |
| C44 | H80 | 1.093605 |
| C44 | H82 | 1.086899 |
| C44 | H81 | 1.093673 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43586034 | Eh |
| Nuclear Repulsion | 5529.97039145 | Eh |
| Electronic Energy | -7671.40625180 | Eh |
| One Electron Energy | -13932.29145180 | Eh |
| Two Electron Energy | 6260.88520000 | Eh |
| Potential Energy | -4273.98962733 | Eh |
| Kinetic Energy | 2132.55376698 | Eh |
| Virial Ratio | 2.00416500 | |
| Dispersion correction | -0.048805377 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.41677 | 27.30158 | 0.88481 |
| y | 9.18161 | -10.83449 | -1.65288 |
| z | 2.64598 | -2.57681 | 0.06917 |
| μ [Debye] | 4.76862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43586034 | Eh |
| Final Single Point Energy | -2141.48466572 | |
| Nuclear Repulsion | 5529.97039145 | Eh |
| Dispersion correction | -0.048805377 | Eh |
Report data
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