GENERAL INFO
| Title: | fenpicoxamid_CONF231_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422636 |
| 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 | 1.421965 |
| O1 | C24 | 1.332587 |
| O2 | C23 | 1.328850 |
| O2 | C16 | 1.437382 |
| O3 | C18 | 1.336389 |
| O3 | C22 | 1.424159 |
| O4 | C18 | 1.203738 |
| O5 | C23 | 1.200584 |
| O6 | C24 | 1.206962 |
| O7 | C33 | 1.220247 |
| O8 | C39 | 1.405998 |
| O8 | C35 | 1.359142 |
| O9 | C44 | 1.420516 |
| O9 | C36 | 1.329477 |
| O10 | C39 | 1.412720 |
| O10 | C41 | 1.345646 |
| O11 | C41 | 1.203583 |
| N12 | H59 | 1.012188 |
| N12 | C33 | 1.345074 |
| N12 | C21 | 1.428290 |
| N13 | C34 | 1.336954 |
| N13 | C37 | 1.316483 |
| C14 | C15 | 1.543019 |
| C14 | C18 | 1.512745 |
| C14 | C17 | 1.540225 |
| C14 | H45 | 1.093034 |
| C15 | H46 | 1.093806 |
| C15 | C16 | 1.535912 |
| C16 | H47 | 1.093555 |
| C16 | C19 | 1.513177 |
| C17 | H49 | 1.091921 |
| C17 | H48 | 1.093466 |
| C17 | C20 | 1.506364 |
| C19 | H50 | 1.089646 |
| C19 | H51 | 1.089074 |
| C19 | H52 | 1.090586 |
| C20 | C27 | 1.391301 |
| C20 | C26 | 1.394394 |
| C21 | C23 | 1.518326 |
| C21 | H53 | 1.089912 |
| C21 | C22 | 1.552316 |
| C22 | H55 | 1.087874 |
| C22 | H54 | 1.089923 |
| C24 | C25 | 1.510612 |
| C25 | H56 | 1.094466 |
| C25 | C30 | 1.530946 |
| C25 | C31 | 1.520406 |
| C26 | H57 | 1.083885 |
| C26 | C28 | 1.386501 |
| C27 | H58 | 1.083549 |
| C27 | C29 | 1.389984 |
| C28 | H60 | 1.082437 |
| C28 | C32 | 1.389761 |
| C29 | H61 | 1.082368 |
| C29 | C32 | 1.386584 |
| C30 | H63 | 1.089402 |
| C30 | H64 | 1.092272 |
| C30 | H62 | 1.090109 |
| C31 | H67 | 1.090877 |
| C31 | H66 | 1.090358 |
| C31 | H65 | 1.089199 |
| C32 | H68 | 1.082098 |
| C33 | C34 | 1.506012 |
| C34 | C35 | 1.385109 |
| C35 | C36 | 1.409128 |
| C36 | C38 | 1.384468 |
| C37 | H69 | 1.082892 |
| C37 | C38 | 1.386790 |
| C38 | H70 | 1.080507 |
| C39 | H71 | 1.085824 |
| C39 | H72 | 1.089901 |
| C40 | C41 | 1.507331 |
| C40 | H73 | 1.094436 |
| C40 | C42 | 1.519812 |
| C40 | C43 | 1.531572 |
| C42 | H74 | 1.089881 |
| C42 | H75 | 1.089978 |
| C42 | H76 | 1.090639 |
| C43 | H78 | 1.089768 |
| C43 | H79 | 1.089023 |
| C43 | H77 | 1.091024 |
| C44 | H81 | 1.086252 |
| C44 | H82 | 1.091444 |
| C44 | H80 | 1.091444 |
Solvation input
| CPCM Dielectric | -0.07444262Eh |
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 | -2141.46271429 | Eh |
| Nuclear Repulsion | 5562.50871102 | Eh |
| Electronic Energy | -7703.97142531 | Eh |
| One Electron Energy | -13998.46275660 | Eh |
| Two Electron Energy | 6294.49133129 | Eh |
| Potential Energy | -4273.92038560 | Eh |
| Kinetic Energy | 2132.45767131 | Eh |
| Virial Ratio | 2.00422285 | |
| Dispersion correction | -0.054228046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.05346 | 27.82206 | 0.76860 |
| y | -5.97022 | 3.01563 | -2.95458 |
| z | -3.05138 | 1.94000 | -1.11138 |
| μ [Debye] | 8.25809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.46271429 | Eh |
| Final Single Point Energy | -2141.51694233 | |
| CPCM Dielectric | -0.07444262 | Eh |
| Nuclear Repulsion | 5562.50871102 | Eh |
| Dispersion correction | -0.054228046 | Eh |
Report data
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