GENERAL INFO
| Title: | fenpicoxamid_CONF520_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/422647 |
| 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 | 1.344846 |
| O1 | C15 | 1.424293 |
| O2 | C16 | 1.429347 |
| O2 | C23 | 1.334001 |
| O3 | C22 | 1.420209 |
| O3 | C18 | 1.338917 |
| O4 | C18 | 1.197324 |
| O5 | C23 | 1.195907 |
| O6 | C24 | 1.197074 |
| O7 | C33 | 1.213004 |
| O8 | C39 | 1.398972 |
| O8 | C35 | 1.347950 |
| O9 | C36 | 1.336258 |
| O9 | C44 | 1.408158 |
| O10 | C39 | 1.402511 |
| O10 | C41 | 1.345754 |
| O11 | C41 | 1.199513 |
| N12 | H59 | 1.010885 |
| N12 | C21 | 1.427423 |
| N12 | C33 | 1.351786 |
| N13 | C37 | 1.313031 |
| N13 | C34 | 1.333724 |
| C14 | C18 | 1.518124 |
| C14 | H45 | 1.094497 |
| C14 | C15 | 1.543952 |
| C14 | C17 | 1.535007 |
| C15 | H46 | 1.094364 |
| C15 | C16 | 1.536490 |
| C16 | C19 | 1.515528 |
| C16 | H47 | 1.095100 |
| C17 | H48 | 1.091468 |
| C17 | H49 | 1.091085 |
| C17 | C20 | 1.504580 |
| C19 | H50 | 1.088858 |
| C19 | H52 | 1.089144 |
| C19 | H51 | 1.089968 |
| C20 | C27 | 1.390887 |
| C20 | C26 | 1.392811 |
| C21 | C22 | 1.553773 |
| C21 | C23 | 1.517636 |
| C21 | H53 | 1.090563 |
| C22 | H54 | 1.090714 |
| C22 | H55 | 1.088680 |
| C24 | C25 | 1.513044 |
| C25 | C31 | 1.521285 |
| C25 | C30 | 1.532591 |
| C25 | H56 | 1.095289 |
| C26 | C28 | 1.385492 |
| C26 | H57 | 1.084614 |
| C27 | H58 | 1.082507 |
| C27 | C29 | 1.387812 |
| C28 | H60 | 1.082246 |
| C28 | C32 | 1.387645 |
| C29 | H61 | 1.082181 |
| C29 | C32 | 1.386133 |
| C30 | H62 | 1.089844 |
| C30 | H63 | 1.089515 |
| C30 | H64 | 1.091372 |
| C31 | H67 | 1.089570 |
| C31 | H66 | 1.090083 |
| C31 | H65 | 1.089460 |
| C32 | H68 | 1.082047 |
| C33 | C34 | 1.508524 |
| C34 | C35 | 1.387871 |
| C35 | C36 | 1.408666 |
| C36 | C38 | 1.385165 |
| C37 | C38 | 1.387468 |
| C37 | H69 | 1.083769 |
| C38 | H70 | 1.080709 |
| C39 | H71 | 1.087568 |
| C39 | H72 | 1.092472 |
| C40 | C42 | 1.532031 |
| C40 | C43 | 1.519964 |
| C40 | C41 | 1.508613 |
| C40 | H73 | 1.093268 |
| C42 | H76 | 1.090030 |
| C42 | H75 | 1.088939 |
| C42 | H74 | 1.091365 |
| C43 | H79 | 1.090080 |
| C43 | H77 | 1.089107 |
| C43 | H78 | 1.089704 |
| C44 | H81 | 1.093680 |
| C44 | H80 | 1.093585 |
| C44 | H82 | 1.086933 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2141.43649329 | Eh |
| Nuclear Repulsion | 5535.52977877 | Eh |
| Electronic Energy | -7676.96627206 | Eh |
| One Electron Energy | -13943.37358669 | Eh |
| Two Electron Energy | 6266.40731463 | Eh |
| Potential Energy | -4273.98223134 | Eh |
| Kinetic Energy | 2132.54573805 | Eh |
| Virial Ratio | 2.00416908 | |
| Dispersion correction | -0.049153832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.36677 | 29.14658 | 0.77981 |
| y | 7.79141 | -9.40545 | -1.61403 |
| z | -0.94736 | 0.95395 | 0.00659 |
| μ [Debye] | 4.55631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2141.43649329 | Eh |
| Final Single Point Energy | -2141.48564712 | |
| Nuclear Repulsion | 5535.52977877 | Eh |
| Dispersion correction | -0.049153832 | Eh |
Report data
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