GENERAL INFO
| Title: | fenpicoxamid_CONF259_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422634 |
| 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 | 1.421455 |
| O1 | C24 | 1.336616 |
| O2 | C23 | 1.328379 |
| O2 | C16 | 1.438180 |
| O3 | C18 | 1.336725 |
| O3 | C22 | 1.424378 |
| O4 | C18 | 1.203477 |
| O5 | C23 | 1.200676 |
| O6 | C24 | 1.205096 |
| O7 | C33 | 1.220214 |
| O8 | C39 | 1.402858 |
| O8 | C35 | 1.358956 |
| O9 | C44 | 1.421312 |
| O9 | C36 | 1.331590 |
| O10 | C41 | 1.338515 |
| O10 | C39 | 1.415423 |
| O11 | C41 | 1.206111 |
| N12 | C33 | 1.346264 |
| N12 | C21 | 1.429601 |
| N12 | H59 | 1.011737 |
| N13 | C37 | 1.318772 |
| N13 | C34 | 1.334390 |
| C14 | H45 | 1.092890 |
| C14 | C15 | 1.543314 |
| C14 | C17 | 1.538575 |
| C14 | C18 | 1.513563 |
| C15 | H46 | 1.093898 |
| C15 | C16 | 1.535582 |
| C16 | C19 | 1.513095 |
| C16 | H47 | 1.093687 |
| C17 | H48 | 1.093852 |
| C17 | H49 | 1.091919 |
| C17 | C20 | 1.506746 |
| C19 | H52 | 1.090419 |
| C19 | H51 | 1.089004 |
| C19 | H50 | 1.089622 |
| C20 | C27 | 1.391998 |
| C20 | C26 | 1.394144 |
| C21 | C23 | 1.519774 |
| C21 | C22 | 1.550256 |
| C21 | H53 | 1.089814 |
| C22 | H54 | 1.089823 |
| C22 | H55 | 1.087878 |
| C24 | C25 | 1.507540 |
| C25 | C30 | 1.518937 |
| C25 | H56 | 1.095026 |
| C25 | C31 | 1.532037 |
| C26 | H57 | 1.083777 |
| C26 | C28 | 1.386677 |
| C27 | H58 | 1.083547 |
| C27 | C29 | 1.389967 |
| C28 | H60 | 1.082463 |
| C28 | C32 | 1.390121 |
| C29 | H61 | 1.082347 |
| C29 | C32 | 1.386601 |
| C30 | H64 | 1.090919 |
| C30 | H62 | 1.090011 |
| C30 | H63 | 1.090017 |
| C31 | H65 | 1.089141 |
| C31 | H66 | 1.089983 |
| C31 | H67 | 1.091463 |
| C32 | H68 | 1.082145 |
| C33 | C34 | 1.502968 |
| C34 | C35 | 1.384512 |
| C35 | C36 | 1.406888 |
| C36 | C38 | 1.386631 |
| C37 | C38 | 1.385366 |
| C37 | H69 | 1.082743 |
| C38 | H70 | 1.080578 |
| C39 | H71 | 1.086556 |
| C39 | H72 | 1.091510 |
| C40 | C41 | 1.506236 |
| C40 | C42 | 1.524985 |
| C40 | H73 | 1.091866 |
| C40 | C43 | 1.530973 |
| C42 | H75 | 1.090347 |
| C42 | H74 | 1.090156 |
| C42 | H76 | 1.090039 |
| C43 | H78 | 1.090106 |
| C43 | H77 | 1.090352 |
| C43 | H79 | 1.090611 |
| C44 | H82 | 1.086351 |
| C44 | H80 | 1.091474 |
| C44 | H81 | 1.091433 |
Solvation input
| CPCM Dielectric | -0.07365766Eh |
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 | -2141.46378271 | Eh |
| Nuclear Repulsion | 5552.52643845 | Eh |
| Electronic Energy | -7693.99022115 | Eh |
| One Electron Energy | -13979.62173817 | Eh |
| Two Electron Energy | 6285.63151701 | Eh |
| Potential Energy | -4273.91765175 | Eh |
| Kinetic Energy | 2132.45386905 | Eh |
| Virial Ratio | 2.00422514 | |
| Dispersion correction | -0.052391351 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.67611 | 27.11702 | 1.44091 |
| y | 7.06020 | -9.98507 | -2.92487 |
| z | 1.03359 | -1.64677 | -0.61318 |
| μ [Debye] | 8.43290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46378271 | Eh |
| Final Single Point Energy | -2141.51617406 | |
| CPCM Dielectric | -0.07365766 | Eh |
| Nuclear Repulsion | 5552.52643845 | Eh |
| Dispersion correction | -0.052391351 | Eh |
Report data
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