GENERAL INFO
| Title: | Fenpyroximate_Z_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346183 |
| 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 | C12 | 1.317179 |
| O1 | C8 | 1.462735 |
| O2 | C15 | 1.340728 |
| O2 | C26 | 1.381579 |
| O3 | C22 | 1.409242 |
| O3 | N7 | 1.377807 |
| O4 | C12 | 1.212248 |
| N5 | C15 | 1.337178 |
| N5 | C25 | 1.443703 |
| N5 | N6 | 1.340991 |
| N6 | C16 | 1.317055 |
| N7 | C24 | 1.273857 |
| C8 | C9 | 1.521775 |
| C8 | C11 | 1.521617 |
| C8 | C10 | 1.521714 |
| C9 | H33 | 1.090574 |
| C9 | H34 | 1.087829 |
| C9 | H32 | 1.090993 |
| C10 | H37 | 1.088088 |
| C10 | H36 | 1.091001 |
| C10 | H35 | 1.090560 |
| C11 | H38 | 1.089535 |
| C11 | H40 | 1.091044 |
| C11 | H39 | 1.091040 |
| C12 | C13 | 1.485358 |
| C13 | C18 | 1.392185 |
| C13 | C19 | 1.394565 |
| C14 | C15 | 1.384791 |
| C14 | C24 | 1.439984 |
| C14 | C16 | 1.414486 |
| C16 | C23 | 1.486313 |
| C17 | C21 | 1.392877 |
| C17 | C20 | 1.390942 |
| C17 | C22 | 1.504274 |
| C18 | C20 | 1.384901 |
| C18 | H41 | 1.081719 |
| C19 | H42 | 1.080937 |
| C19 | C21 | 1.383168 |
| C20 | H43 | 1.081716 |
| C21 | H44 | 1.083487 |
| C22 | H46 | 1.092684 |
| C22 | H45 | 1.094277 |
| C23 | H47 | 1.090619 |
| C23 | H48 | 1.088484 |
| C23 | H49 | 1.090786 |
| C24 | H50 | 1.089771 |
| C25 | H53 | 1.085435 |
| C25 | H52 | 1.089076 |
| C25 | H51 | 1.086466 |
| C26 | C28 | 1.386450 |
| C26 | C27 | 1.385506 |
| C27 | H54 | 1.082573 |
| C27 | C29 | 1.389306 |
| C28 | H55 | 1.082540 |
| C28 | C30 | 1.386442 |
| C29 | H56 | 1.081983 |
| C29 | C31 | 1.386947 |
| C30 | C31 | 1.389201 |
| C30 | H57 | 1.081987 |
| C31 | H58 | 1.081728 |
Solvation input
| CPCM Dielectric | -0.04251290Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -1396.04673734 | Eh |
| Nuclear Repulsion | 3058.93686762 | Eh |
| Electronic Energy | -4454.98360496 | Eh |
| One Electron Energy | -7983.48063626 | Eh |
| Two Electron Energy | 3528.49703130 | Eh |
| Potential Energy | -2786.06297798 | Eh |
| Kinetic Energy | 1390.01624064 | Eh |
| Virial Ratio | 2.00433844 | |
| Dispersion correction | -0.033156727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.40021 | -25.56929 | 0.83092 |
| y | -4.94392 | 4.53839 | -0.40553 |
| z | 2.59169 | -3.85258 | -1.26089 |
| μ [Debye] | 3.97426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04673734 | Eh |
| Final Single Point Energy | -1396.07989407 | |
| CPCM Dielectric | -0.0425129 | Eh |
| Nuclear Repulsion | 3058.93686762 | Eh |
| Dispersion correction | -0.033156727 | Eh |
Report data
This HTML file
