GENERAL INFO
| Title: | Fenpyroximate_Z_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346173 |
| 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 | 1.462260 |
| O1 | C12 | 1.317293 |
| O2 | C26 | 1.381179 |
| O2 | C15 | 1.341051 |
| O3 | N7 | 1.377431 |
| O3 | C22 | 1.409818 |
| O4 | C12 | 1.212286 |
| N5 | C25 | 1.443538 |
| N5 | N6 | 1.340491 |
| N5 | C15 | 1.337498 |
| N6 | C16 | 1.317381 |
| N7 | C24 | 1.273924 |
| C8 | C11 | 1.521383 |
| C8 | C10 | 1.521742 |
| C8 | C9 | 1.521761 |
| C9 | H33 | 1.088000 |
| C9 | H34 | 1.091074 |
| C9 | H32 | 1.090635 |
| C10 | H36 | 1.090613 |
| C10 | H35 | 1.087769 |
| C10 | H37 | 1.091506 |
| C11 | H40 | 1.091182 |
| C11 | H39 | 1.089537 |
| C11 | H38 | 1.091191 |
| C12 | C13 | 1.484832 |
| C13 | C18 | 1.392931 |
| C13 | C19 | 1.393380 |
| C14 | C16 | 1.413995 |
| C14 | C24 | 1.439821 |
| C14 | C15 | 1.383701 |
| C16 | C23 | 1.486126 |
| C17 | C22 | 1.503189 |
| C17 | C20 | 1.391930 |
| C17 | C21 | 1.391412 |
| C18 | C20 | 1.383006 |
| C18 | H41 | 1.081616 |
| C19 | C21 | 1.384614 |
| C19 | H42 | 1.080953 |
| C20 | H43 | 1.083459 |
| C21 | H44 | 1.081935 |
| C22 | H45 | 1.094278 |
| C22 | H46 | 1.092706 |
| C23 | H49 | 1.090796 |
| C23 | H47 | 1.090692 |
| C23 | H48 | 1.088498 |
| C24 | H50 | 1.089835 |
| C25 | H53 | 1.085769 |
| C25 | H52 | 1.089268 |
| C25 | H51 | 1.086288 |
| C26 | C28 | 1.387175 |
| C26 | C27 | 1.385967 |
| C27 | H54 | 1.082394 |
| C27 | C29 | 1.389685 |
| C28 | C30 | 1.386326 |
| C28 | H55 | 1.082624 |
| C29 | C31 | 1.386635 |
| C29 | H56 | 1.082058 |
| C30 | C31 | 1.389337 |
| C30 | H57 | 1.081991 |
| C31 | H58 | 1.082195 |
Solvation input
| CPCM Dielectric | -0.04328801Eh |
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 | -1396.04717312 | Eh |
| Nuclear Repulsion | 3090.98577741 | Eh |
| Electronic Energy | -4487.03295053 | Eh |
| One Electron Energy | -8047.48261424 | Eh |
| Two Electron Energy | 3560.44966370 | Eh |
| Potential Energy | -2786.06717188 | Eh |
| Kinetic Energy | 1390.01999876 | Eh |
| Virial Ratio | 2.00433603 | |
| Dispersion correction | -0.033833270 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.25706 | -21.28772 | -0.03066 |
| y | -6.76954 | 6.32859 | -0.44095 |
| z | 12.04230 | -10.82597 | 1.21633 |
| μ [Debye] | 3.28948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04717312 | Eh |
| Final Single Point Energy | -1396.08100639 | |
| CPCM Dielectric | -0.04328801 | Eh |
| Nuclear Repulsion | 3090.98577741 | Eh |
| Dispersion correction | -0.033833270 | Eh |
Report data
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