GENERAL INFO
| Title: | Fenpyroximate_Z_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346219 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H27N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.449794 |
| O1 | C12 | 1.327925 |
| O2 | C15 | 1.336104 |
| O2 | C26 | 1.376484 |
| O3 | N7 | 1.369487 |
| O3 | C22 | 1.403399 |
| O4 | C12 | 1.203934 |
| N5 | C15 | 1.341753 |
| N5 | C25 | 1.439557 |
| N5 | N6 | 1.337847 |
| N6 | C16 | 1.314114 |
| N7 | C24 | 1.270320 |
| C8 | C9 | 1.524761 |
| C8 | C10 | 1.524274 |
| C8 | C11 | 1.524685 |
| C9 | H33 | 1.090983 |
| C9 | H32 | 1.087085 |
| C9 | H34 | 1.091127 |
| C10 | H35 | 1.090727 |
| C10 | H36 | 1.089936 |
| C10 | H37 | 1.090695 |
| C11 | H38 | 1.087130 |
| C11 | H40 | 1.090991 |
| C11 | H39 | 1.090953 |
| C12 | C13 | 1.486514 |
| C13 | C18 | 1.393094 |
| C13 | C19 | 1.390570 |
| C14 | C15 | 1.383840 |
| C14 | C24 | 1.441080 |
| C14 | C16 | 1.416008 |
| C16 | C23 | 1.488525 |
| C17 | C21 | 1.388597 |
| C17 | C20 | 1.391341 |
| C17 | C22 | 1.506127 |
| C18 | C20 | 1.382062 |
| C18 | H41 | 1.080811 |
| C19 | C21 | 1.383938 |
| C19 | H42 | 1.081712 |
| C20 | H43 | 1.084102 |
| C21 | H44 | 1.080845 |
| C22 | H46 | 1.095029 |
| C22 | H45 | 1.093514 |
| C23 | H47 | 1.090971 |
| C23 | H49 | 1.087899 |
| C23 | H48 | 1.091098 |
| C24 | H50 | 1.090621 |
| C25 | H53 | 1.086881 |
| C25 | H51 | 1.085789 |
| C25 | H52 | 1.090082 |
| C26 | C27 | 1.385486 |
| C26 | C28 | 1.384154 |
| C27 | H54 | 1.081932 |
| C27 | C29 | 1.384413 |
| C28 | H55 | 1.082506 |
| C28 | C30 | 1.387736 |
| C29 | C31 | 1.387416 |
| C29 | H56 | 1.082060 |
| C30 | H57 | 1.081780 |
| C30 | C31 | 1.384569 |
| C31 | H58 | 1.080926 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1396.02880746 | Eh |
| Nuclear Repulsion | 3063.92619649 | Eh |
| Electronic Energy | -4459.95500396 | Eh |
| One Electron Energy | -7991.80331362 | Eh |
| Two Electron Energy | 3531.84830966 | Eh |
| Potential Energy | -2786.13610573 | Eh |
| Kinetic Energy | 1390.10729827 | Eh |
| Virial Ratio | 2.00425975 | |
| Dispersion correction | -0.033476502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.48954 | -26.05281 | 0.43673 |
| y | -5.20138 | 4.91558 | -0.28579 |
| z | -1.99601 | 2.84196 | 0.84595 |
| μ [Debye] | 2.52655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.02880746 | Eh |
| Final Single Point Energy | -1396.06228397 | |
| Nuclear Repulsion | 3063.92619649 | Eh |
| Dispersion correction | -0.033476502 | Eh |
Report data
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