GENERAL INFO
| Title: | Fenpyroximate_Z_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346175 |
| 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 | 1.317211 |
| O1 | C8 | 1.463155 |
| O2 | C15 | 1.340884 |
| O2 | C26 | 1.381961 |
| O3 | N7 | 1.377095 |
| O3 | C22 | 1.409099 |
| O4 | C12 | 1.212407 |
| N5 | N6 | 1.341036 |
| N5 | C15 | 1.337274 |
| N5 | C25 | 1.443968 |
| N6 | C16 | 1.317522 |
| N7 | C24 | 1.273906 |
| C8 | C11 | 1.521767 |
| C8 | C9 | 1.521606 |
| C8 | C10 | 1.522069 |
| C9 | H34 | 1.091070 |
| C9 | H33 | 1.089464 |
| C9 | H32 | 1.091015 |
| C10 | H37 | 1.090876 |
| C10 | H36 | 1.088272 |
| C10 | H35 | 1.090749 |
| C11 | H38 | 1.087848 |
| C11 | H40 | 1.090638 |
| C11 | H39 | 1.090886 |
| C12 | C13 | 1.485556 |
| C13 | C18 | 1.394974 |
| C13 | C19 | 1.391794 |
| C14 | C16 | 1.414595 |
| C14 | C24 | 1.440064 |
| C14 | C15 | 1.384894 |
| C16 | C23 | 1.486188 |
| C17 | C20 | 1.393450 |
| C17 | C21 | 1.390878 |
| C17 | C22 | 1.505325 |
| C18 | C20 | 1.382998 |
| C18 | H41 | 1.081103 |
| C19 | H42 | 1.081866 |
| C19 | C21 | 1.385989 |
| C20 | H43 | 1.083561 |
| C21 | H44 | 1.081790 |
| C22 | H46 | 1.094978 |
| C22 | H45 | 1.093065 |
| C23 | H48 | 1.090811 |
| C23 | H47 | 1.088730 |
| C23 | H49 | 1.090835 |
| C24 | H50 | 1.089965 |
| C25 | H52 | 1.086687 |
| C25 | H53 | 1.085883 |
| C25 | H51 | 1.089481 |
| C26 | C28 | 1.386887 |
| C26 | C27 | 1.385856 |
| C27 | H54 | 1.083124 |
| C27 | C29 | 1.389648 |
| C28 | H55 | 1.082919 |
| C28 | C30 | 1.386572 |
| C29 | H56 | 1.082136 |
| C29 | C31 | 1.387669 |
| C30 | C31 | 1.389788 |
| C30 | H57 | 1.082523 |
| C31 | H58 | 1.081850 |
Solvation input
| CPCM Dielectric | -0.04247998Eh |
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 | -1396.04651680 | Eh |
| Nuclear Repulsion | 3056.14460373 | Eh |
| Electronic Energy | -4452.19112053 | Eh |
| One Electron Energy | -7977.89632296 | Eh |
| Two Electron Energy | 3525.70520243 | Eh |
| Potential Energy | -2786.03937895 | Eh |
| Kinetic Energy | 1389.99286215 | Eh |
| Virial Ratio | 2.00435517 | |
| Dispersion correction | -0.033134403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.07188 | -26.19522 | 0.87666 |
| y | -3.43855 | 2.86362 | -0.57493 |
| z | -3.39656 | 4.54567 | 1.14912 |
| μ [Debye] | 3.95374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.0465168 | Eh |
| Final Single Point Energy | -1396.07965121 | |
| CPCM Dielectric | -0.04247998 | Eh |
| Nuclear Repulsion | 3056.14460373 | Eh |
| Dispersion correction | -0.033134403 | Eh |
Report data
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