GENERAL INFO
| Title: | fenpicoxamid_CONF335_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422631 |
| 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 | 1.339257 |
| O1 | C15 | 1.424009 |
| O2 | C16 | 1.438083 |
| O2 | C23 | 1.328819 |
| O3 | C22 | 1.423445 |
| O3 | C18 | 1.336426 |
| O4 | C18 | 1.203090 |
| O5 | C23 | 1.200660 |
| O6 | C24 | 1.204345 |
| O7 | C33 | 1.220534 |
| O8 | C39 | 1.405585 |
| O8 | C35 | 1.359839 |
| O9 | C36 | 1.329419 |
| O9 | C44 | 1.421269 |
| O10 | C41 | 1.343835 |
| O10 | C39 | 1.413001 |
| O11 | C41 | 1.204034 |
| N12 | C33 | 1.344487 |
| N12 | C21 | 1.429453 |
| N12 | H59 | 1.011682 |
| N13 | C34 | 1.336983 |
| N13 | C37 | 1.316415 |
| C14 | C18 | 1.513491 |
| C14 | H45 | 1.093685 |
| C14 | C15 | 1.542122 |
| C14 | C17 | 1.535333 |
| C15 | C16 | 1.535493 |
| C15 | H46 | 1.093629 |
| C16 | C19 | 1.512440 |
| C16 | H47 | 1.093276 |
| C17 | H48 | 1.091489 |
| C17 | H49 | 1.091075 |
| C17 | C20 | 1.504753 |
| C19 | H51 | 1.090424 |
| C19 | H50 | 1.088940 |
| C19 | H52 | 1.089678 |
| C20 | C27 | 1.391915 |
| C20 | C26 | 1.394164 |
| C21 | C22 | 1.555463 |
| C21 | H53 | 1.089842 |
| C21 | C23 | 1.519210 |
| C22 | H54 | 1.089643 |
| C22 | H55 | 1.087496 |
| C24 | C25 | 1.507579 |
| C25 | C31 | 1.519492 |
| C25 | C30 | 1.532660 |
| C25 | H56 | 1.093967 |
| C26 | H57 | 1.084240 |
| C26 | C28 | 1.386856 |
| C27 | C29 | 1.389408 |
| C27 | H58 | 1.082970 |
| C28 | C32 | 1.389470 |
| C28 | H60 | 1.082252 |
| C29 | C32 | 1.387466 |
| C29 | H61 | 1.082211 |
| C30 | H62 | 1.089770 |
| C30 | H63 | 1.089398 |
| C30 | H64 | 1.091190 |
| C31 | H67 | 1.089771 |
| C31 | H65 | 1.089822 |
| C31 | H66 | 1.090309 |
| C32 | H68 | 1.082046 |
| C33 | C34 | 1.506857 |
| C34 | C35 | 1.384868 |
| C35 | C36 | 1.409086 |
| C36 | C38 | 1.384544 |
| C37 | H69 | 1.082759 |
| C37 | C38 | 1.386490 |
| C38 | H70 | 1.080460 |
| C39 | H71 | 1.085736 |
| C39 | H72 | 1.089898 |
| C40 | C41 | 1.507397 |
| C40 | H73 | 1.094160 |
| C40 | C43 | 1.532185 |
| C40 | C42 | 1.519780 |
| C42 | H75 | 1.089720 |
| C42 | H76 | 1.089717 |
| C42 | H74 | 1.090448 |
| C43 | H77 | 1.089796 |
| C43 | H78 | 1.088774 |
| C43 | H79 | 1.091492 |
| C44 | H81 | 1.091390 |
| C44 | H82 | 1.086141 |
| C44 | H80 | 1.091340 |
Solvation input
| CPCM Dielectric | -0.07566466Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2141.46683095 | Eh |
| Nuclear Repulsion | 5553.96389292 | Eh |
| Electronic Energy | -7695.43072386 | Eh |
| One Electron Energy | -13981.65525814 | Eh |
| Two Electron Energy | 6286.22453427 | Eh |
| Potential Energy | -4273.92498092 | Eh |
| Kinetic Energy | 2132.45814998 | Eh |
| Virial Ratio | 2.00422455 | |
| Dispersion correction | -0.050935880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.50201 | 30.02467 | 0.52267 |
| y | -5.70003 | 2.49901 | -3.20101 |
| z | -2.50013 | 2.24939 | -0.25075 |
| μ [Debye] | 8.26867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46683095 | Eh |
| Final Single Point Energy | -2141.51776683 | |
| CPCM Dielectric | -0.07566466 | Eh |
| Nuclear Repulsion | 5553.96389292 | Eh |
| Dispersion correction | -0.050935880 | Eh |
Report data
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