GENERAL INFO
| Title: | fenpicoxamid_CONF151_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422653 |
| 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 | 1.344942 |
| O1 | C15 | 1.418496 |
| O2 | C23 | 1.333663 |
| O2 | C16 | 1.429783 |
| O3 | C18 | 1.342110 |
| O3 | C22 | 1.420574 |
| O4 | C18 | 1.196437 |
| O5 | C23 | 1.195926 |
| O6 | C24 | 1.198076 |
| O7 | C33 | 1.210156 |
| O8 | C39 | 1.398173 |
| O8 | C35 | 1.349870 |
| O9 | C36 | 1.330669 |
| O9 | C44 | 1.408869 |
| O10 | C41 | 1.344845 |
| O10 | C39 | 1.407593 |
| O11 | C41 | 1.199589 |
| N12 | C33 | 1.356314 |
| N12 | C21 | 1.426943 |
| N12 | H59 | 1.011122 |
| N13 | C37 | 1.312921 |
| N13 | C34 | 1.336115 |
| C14 | C18 | 1.517608 |
| C14 | C17 | 1.538252 |
| C14 | C15 | 1.543809 |
| C14 | H45 | 1.093818 |
| C15 | H46 | 1.094627 |
| C15 | C16 | 1.535847 |
| C16 | C19 | 1.515390 |
| C16 | H47 | 1.094977 |
| C17 | H49 | 1.091556 |
| C17 | C20 | 1.507150 |
| C17 | H48 | 1.094364 |
| C19 | H50 | 1.089216 |
| C19 | H51 | 1.088735 |
| C19 | H52 | 1.090424 |
| C20 | C27 | 1.391218 |
| C20 | C26 | 1.392983 |
| C21 | C23 | 1.518584 |
| C21 | C22 | 1.553614 |
| C21 | H53 | 1.090805 |
| C22 | H55 | 1.088784 |
| C22 | H54 | 1.090835 |
| C24 | C25 | 1.510885 |
| C25 | C31 | 1.531615 |
| C25 | H56 | 1.095331 |
| C25 | C30 | 1.520004 |
| C26 | H57 | 1.083564 |
| C26 | C28 | 1.385549 |
| C27 | H58 | 1.083156 |
| C27 | C29 | 1.388527 |
| C28 | C32 | 1.388629 |
| C28 | H60 | 1.082326 |
| C29 | C32 | 1.385550 |
| C29 | H61 | 1.082307 |
| C30 | H64 | 1.090003 |
| C30 | H62 | 1.090227 |
| C30 | H63 | 1.088659 |
| C31 | H65 | 1.088701 |
| C31 | H67 | 1.091657 |
| C31 | H66 | 1.089924 |
| C32 | H68 | 1.081983 |
| C33 | C34 | 1.511222 |
| C34 | C35 | 1.386527 |
| C35 | C36 | 1.408921 |
| C36 | C38 | 1.384581 |
| C37 | H69 | 1.083907 |
| C37 | C38 | 1.387915 |
| C38 | H70 | 1.080518 |
| C39 | H71 | 1.086499 |
| C39 | H72 | 1.091704 |
| C40 | C41 | 1.510733 |
| C40 | C43 | 1.528841 |
| C40 | H73 | 1.091925 |
| C40 | C42 | 1.529235 |
| C42 | H76 | 1.089504 |
| C42 | H75 | 1.090674 |
| C42 | H74 | 1.090876 |
| C43 | H77 | 1.089337 |
| C43 | H79 | 1.090485 |
| C43 | H78 | 1.090162 |
| C44 | H82 | 1.086823 |
| C44 | H80 | 1.093627 |
| C44 | H81 | 1.092985 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43064478 | Eh |
| Nuclear Repulsion | 5548.89451199 | Eh |
| Electronic Energy | -7690.32515676 | Eh |
| One Electron Energy | -13969.59126392 | Eh |
| Two Electron Energy | 6279.26610716 | Eh |
| Potential Energy | -4273.98894304 | Eh |
| Kinetic Energy | 2132.55829826 | Eh |
| Virial Ratio | 2.00416042 | |
| Dispersion correction | -0.054128019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.91446 | 28.54541 | 0.63095 |
| y | -0.47478 | -1.08501 | -1.55980 |
| z | -2.77722 | 1.97408 | -0.80314 |
| μ [Debye] | 4.73900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43064478 | Eh |
| Final Single Point Energy | -2141.48477279 | |
| Nuclear Repulsion | 5548.89451199 | Eh |
| Dispersion correction | -0.054128019 | Eh |
Report data
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