GENERAL INFO
| Title: | Fenpyroximate_Z_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346184 |
| 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 | 1.317444 |
| O1 | C8 | 1.462755 |
| O2 | C15 | 1.341059 |
| O2 | C26 | 1.381417 |
| O3 | N7 | 1.378031 |
| O3 | C22 | 1.408771 |
| O4 | C12 | 1.212014 |
| N5 | C15 | 1.337125 |
| N5 | C25 | 1.443369 |
| N5 | N6 | 1.340639 |
| N6 | C16 | 1.316837 |
| N7 | C24 | 1.273700 |
| C8 | C11 | 1.521787 |
| C8 | C9 | 1.521567 |
| C8 | C10 | 1.521622 |
| C9 | H33 | 1.091111 |
| C9 | H34 | 1.089499 |
| C9 | H32 | 1.091114 |
| C10 | H36 | 1.088034 |
| C10 | H37 | 1.090922 |
| C10 | H35 | 1.090453 |
| C11 | H38 | 1.090461 |
| C11 | H39 | 1.087867 |
| C11 | H40 | 1.090819 |
| C12 | C13 | 1.485618 |
| C13 | C18 | 1.394785 |
| C13 | C19 | 1.392033 |
| C14 | C15 | 1.384812 |
| C14 | C24 | 1.439588 |
| C14 | C16 | 1.414424 |
| C16 | C23 | 1.485914 |
| C17 | C20 | 1.392824 |
| C17 | C21 | 1.390738 |
| C17 | C22 | 1.504047 |
| C18 | H41 | 1.080901 |
| C18 | C20 | 1.382863 |
| C19 | C21 | 1.385105 |
| C19 | H42 | 1.081722 |
| C20 | H43 | 1.083496 |
| C21 | H44 | 1.081775 |
| C22 | H46 | 1.094157 |
| C22 | H45 | 1.092477 |
| C23 | H47 | 1.090505 |
| C23 | H49 | 1.088500 |
| C23 | H48 | 1.090825 |
| C24 | H50 | 1.089649 |
| C25 | H52 | 1.086487 |
| C25 | H53 | 1.085483 |
| C25 | H51 | 1.089122 |
| C26 | C27 | 1.386864 |
| C26 | C28 | 1.385414 |
| C27 | H54 | 1.082549 |
| C27 | C29 | 1.386121 |
| C28 | H55 | 1.082529 |
| C28 | C30 | 1.389256 |
| C29 | H56 | 1.081897 |
| C29 | C31 | 1.389417 |
| C30 | H57 | 1.081912 |
| C30 | C31 | 1.386800 |
| C31 | H58 | 1.081649 |
Solvation input
| CPCM Dielectric | -0.04239643Eh |
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 | -1396.04663259 | Eh |
| Nuclear Repulsion | 3054.87207178 | Eh |
| Electronic Energy | -4450.91870436 | Eh |
| One Electron Energy | -7975.32961655 | Eh |
| Two Electron Energy | 3524.41091218 | Eh |
| Potential Energy | -2786.07290549 | Eh |
| Kinetic Energy | 1390.02627290 | Eh |
| Virial Ratio | 2.00433111 | |
| Dispersion correction | -0.033058123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.87870 | -26.06496 | 0.81373 |
| y | -4.31816 | 3.84619 | -0.47197 |
| z | -2.62535 | 3.87864 | 1.25329 |
| μ [Debye] | 3.98313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04663259 | Eh |
| Final Single Point Energy | -1396.07969071 | |
| CPCM Dielectric | -0.04239643 | Eh |
| Nuclear Repulsion | 3054.87207178 | Eh |
| Dispersion correction | -0.033058123 | Eh |
Report data
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