GENERAL INFO
| Title: | Fenpyroximate_Z_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346186 |
| 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 | 1.316936 |
| O1 | C8 | 1.462339 |
| O2 | C15 | 1.340873 |
| O2 | C26 | 1.381219 |
| O3 | C22 | 1.409491 |
| O3 | N7 | 1.377505 |
| O4 | C12 | 1.212150 |
| N5 | C15 | 1.337160 |
| N5 | C25 | 1.443683 |
| N5 | N6 | 1.340768 |
| N6 | C16 | 1.317107 |
| N7 | C24 | 1.273768 |
| C8 | C11 | 1.521644 |
| C8 | C10 | 1.521762 |
| C8 | C9 | 1.521775 |
| C9 | H34 | 1.087964 |
| C9 | H32 | 1.090989 |
| C9 | H33 | 1.090548 |
| C10 | H36 | 1.090987 |
| C10 | H37 | 1.087786 |
| C10 | H35 | 1.090565 |
| C11 | H40 | 1.089456 |
| C11 | H38 | 1.091064 |
| C11 | H39 | 1.091024 |
| C12 | C13 | 1.485667 |
| C13 | C19 | 1.393733 |
| C13 | C18 | 1.393160 |
| C14 | C15 | 1.384787 |
| C14 | C24 | 1.439700 |
| C14 | C16 | 1.414457 |
| C16 | C23 | 1.485806 |
| C17 | C21 | 1.392787 |
| C17 | C20 | 1.391095 |
| C17 | C22 | 1.504590 |
| C18 | C20 | 1.386054 |
| C18 | H41 | 1.081030 |
| C19 | C21 | 1.382311 |
| C19 | H42 | 1.081594 |
| C20 | H43 | 1.081884 |
| C21 | H44 | 1.083486 |
| C22 | H46 | 1.092748 |
| C22 | H45 | 1.094175 |
| C23 | H49 | 1.090513 |
| C23 | H47 | 1.088489 |
| C23 | H48 | 1.090807 |
| C24 | H50 | 1.089683 |
| C25 | H53 | 1.085656 |
| C25 | H52 | 1.089175 |
| C25 | H51 | 1.086346 |
| C26 | C28 | 1.386577 |
| C26 | C27 | 1.385271 |
| C27 | C29 | 1.389363 |
| C27 | H54 | 1.082571 |
| C28 | H55 | 1.082496 |
| C28 | C30 | 1.386328 |
| C29 | C31 | 1.386965 |
| C29 | H56 | 1.081994 |
| C30 | C31 | 1.389057 |
| C30 | H57 | 1.081985 |
| C31 | H58 | 1.081694 |
Solvation input
| CPCM Dielectric | -0.04240767Eh |
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 | -1396.04684583 | Eh |
| Nuclear Repulsion | 3069.54188653 | Eh |
| Electronic Energy | -4465.58873236 | Eh |
| One Electron Energy | -8004.57001481 | Eh |
| Two Electron Energy | 3538.98128245 | Eh |
| Potential Energy | -2786.06530880 | Eh |
| Kinetic Energy | 1390.01846297 | Eh |
| Virial Ratio | 2.00433691 | |
| Dispersion correction | -0.033201241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.48890 | -22.50347 | -0.01458 |
| y | -5.07879 | 4.78577 | -0.29302 |
| z | 13.21840 | -12.12726 | 1.09113 |
| μ [Debye] | 2.87195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04684583 | Eh |
| Final Single Point Energy | -1396.08004707 | |
| CPCM Dielectric | -0.04240767 | Eh |
| Nuclear Repulsion | 3069.54188653 | Eh |
| Dispersion correction | -0.033201241 | Eh |
Report data
This HTML file
