GENERAL INFO
| Title: | Fenpyroximate_Z_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346176 |
| 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 | 1.462536 |
| O1 | C12 | 1.317212 |
| O2 | C15 | 1.340724 |
| O2 | C26 | 1.381390 |
| O3 | C22 | 1.409285 |
| O3 | N7 | 1.377748 |
| O4 | C12 | 1.212302 |
| N5 | C15 | 1.336948 |
| N5 | C25 | 1.443936 |
| N5 | N6 | 1.340725 |
| N6 | C16 | 1.316891 |
| N7 | C24 | 1.273754 |
| C8 | C11 | 1.521597 |
| C8 | C10 | 1.521707 |
| C8 | C9 | 1.521699 |
| C9 | H32 | 1.090537 |
| C9 | H34 | 1.088007 |
| C9 | H33 | 1.090909 |
| C10 | H37 | 1.090981 |
| C10 | H35 | 1.091051 |
| C10 | H36 | 1.089480 |
| C11 | H39 | 1.090535 |
| C11 | H40 | 1.091106 |
| C11 | H38 | 1.087787 |
| C12 | C13 | 1.485298 |
| C13 | C18 | 1.394194 |
| C13 | C19 | 1.392220 |
| C14 | C15 | 1.384899 |
| C14 | C24 | 1.439546 |
| C14 | C16 | 1.414436 |
| C16 | C23 | 1.486092 |
| C17 | C21 | 1.391364 |
| C17 | C20 | 1.392128 |
| C17 | C22 | 1.503903 |
| C18 | C20 | 1.383291 |
| C18 | H41 | 1.080906 |
| C19 | C21 | 1.384745 |
| C19 | H42 | 1.081749 |
| C20 | H43 | 1.083468 |
| C21 | H44 | 1.081951 |
| C22 | H46 | 1.092711 |
| C22 | H45 | 1.094310 |
| C23 | H47 | 1.090663 |
| C23 | H48 | 1.088497 |
| C23 | H49 | 1.090789 |
| C24 | H50 | 1.089748 |
| C25 | H52 | 1.085247 |
| C25 | H51 | 1.089079 |
| C25 | H53 | 1.086842 |
| C26 | C28 | 1.386967 |
| C26 | C27 | 1.385600 |
| C27 | H54 | 1.082605 |
| C27 | C29 | 1.389587 |
| C28 | H55 | 1.082519 |
| C28 | C30 | 1.386208 |
| C29 | H56 | 1.081988 |
| C29 | C31 | 1.386977 |
| C30 | C31 | 1.389350 |
| C30 | H57 | 1.081960 |
| C31 | H58 | 1.081943 |
Solvation input
| CPCM Dielectric | -0.04266744Eh |
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 | -1396.04669705 | Eh |
| Nuclear Repulsion | 3066.19377141 | Eh |
| Electronic Energy | -4462.24046846 | Eh |
| One Electron Energy | -7997.92668348 | Eh |
| Two Electron Energy | 3535.68621502 | Eh |
| Potential Energy | -2786.06624220 | Eh |
| Kinetic Energy | 1390.01954516 | Eh |
| Virial Ratio | 2.00433602 | |
| Dispersion correction | -0.033275105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.72887 | -24.97175 | 0.75711 |
| y | -6.28268 | 5.57847 | -0.70421 |
| z | 2.63411 | -3.86218 | -1.22807 |
| μ [Debye] | 4.08059 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04669705 | Eh |
| Final Single Point Energy | -1396.07997215 | |
| CPCM Dielectric | -0.04266744 | Eh |
| Nuclear Repulsion | 3066.19377141 | Eh |
| Dispersion correction | -0.033275105 | Eh |
Report data
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