GENERAL INFO
| Title: | fenpicoxamid_CONF257_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422635 |
| 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 | 1.422361 |
| O1 | C24 | 1.331827 |
| O2 | C23 | 1.329417 |
| O2 | C16 | 1.437771 |
| O3 | C18 | 1.337038 |
| O3 | C22 | 1.423656 |
| O4 | C18 | 1.203565 |
| O5 | C23 | 1.200271 |
| O6 | C24 | 1.207066 |
| O7 | C33 | 1.220351 |
| O8 | C39 | 1.405507 |
| O8 | C35 | 1.359976 |
| O9 | C36 | 1.329502 |
| O9 | C44 | 1.421296 |
| O10 | C39 | 1.413256 |
| O10 | C41 | 1.344698 |
| O11 | C41 | 1.203644 |
| N12 | C21 | 1.428719 |
| N12 | H59 | 1.011649 |
| N12 | C33 | 1.344493 |
| N13 | C37 | 1.316603 |
| N13 | C34 | 1.336833 |
| C14 | C15 | 1.541603 |
| C14 | C18 | 1.512836 |
| C14 | C17 | 1.539503 |
| C14 | H45 | 1.092802 |
| C15 | H46 | 1.093893 |
| C15 | C16 | 1.535694 |
| C16 | H47 | 1.093266 |
| C16 | C19 | 1.512787 |
| C17 | H49 | 1.091835 |
| C17 | H48 | 1.093533 |
| C17 | C20 | 1.506545 |
| C19 | H50 | 1.089546 |
| C19 | H51 | 1.089170 |
| C19 | H52 | 1.090453 |
| C20 | C27 | 1.391351 |
| C20 | C26 | 1.394465 |
| C21 | C23 | 1.520770 |
| C21 | C22 | 1.553002 |
| C21 | H53 | 1.090300 |
| C22 | H55 | 1.087717 |
| C22 | H54 | 1.089450 |
| C24 | C25 | 1.511363 |
| C25 | C30 | 1.530413 |
| C25 | H56 | 1.094811 |
| C25 | C31 | 1.520880 |
| C26 | H57 | 1.083798 |
| C26 | C28 | 1.386337 |
| C27 | H58 | 1.083515 |
| C27 | C29 | 1.389960 |
| C28 | C32 | 1.389730 |
| C28 | H60 | 1.082418 |
| C29 | H61 | 1.082391 |
| C29 | C32 | 1.386591 |
| C30 | H63 | 1.088912 |
| C30 | H62 | 1.089762 |
| C30 | H64 | 1.091723 |
| C31 | H67 | 1.091073 |
| C31 | H66 | 1.090283 |
| C31 | H65 | 1.089138 |
| C32 | H68 | 1.082091 |
| C33 | C34 | 1.505827 |
| C34 | C35 | 1.384743 |
| C35 | C36 | 1.408726 |
| C36 | C38 | 1.384762 |
| C37 | C38 | 1.386492 |
| C37 | H69 | 1.082766 |
| C38 | H70 | 1.080370 |
| C39 | H71 | 1.085761 |
| C39 | H72 | 1.090130 |
| C40 | H73 | 1.093881 |
| C40 | C42 | 1.519962 |
| C40 | C43 | 1.532606 |
| C40 | C41 | 1.507328 |
| C42 | H76 | 1.090424 |
| C42 | H75 | 1.089848 |
| C42 | H74 | 1.089861 |
| C43 | H78 | 1.089893 |
| C43 | H77 | 1.091110 |
| C43 | H79 | 1.089088 |
| C44 | H81 | 1.086120 |
| C44 | H82 | 1.091361 |
| C44 | H80 | 1.091399 |
Solvation input
| CPCM Dielectric | -0.07583082Eh |
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 | -2141.46241283 | Eh |
| Nuclear Repulsion | 5559.10793412 | Eh |
| Electronic Energy | -7700.57034694 | Eh |
| One Electron Energy | -13991.78638010 | Eh |
| Two Electron Energy | 6291.21603315 | Eh |
| Potential Energy | -4273.92345982 | Eh |
| Kinetic Energy | 2132.46104699 | Eh |
| Virial Ratio | 2.00422112 | |
| Dispersion correction | -0.054004409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.66187 | 26.52917 | 0.86730 |
| y | -3.51943 | 0.76615 | -2.75328 |
| z | -3.13815 | 1.64773 | -1.49041 |
| μ [Debye] | 8.25755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46241283 | Eh |
| Final Single Point Energy | -2141.51641724 | |
| CPCM Dielectric | -0.07583082 | Eh |
| Nuclear Repulsion | 5559.10793412 | Eh |
| Dispersion correction | -0.054004409 | Eh |
Report data
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