GENERAL INFO
| Title: | Fenpyroximate_Z_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346179 |
| 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 | 1.317221 |
| O1 | C8 | 1.462868 |
| O2 | C15 | 1.340609 |
| O2 | C26 | 1.381321 |
| O3 | C22 | 1.409080 |
| O3 | N7 | 1.377646 |
| O4 | C12 | 1.212298 |
| N5 | C15 | 1.337150 |
| N5 | C25 | 1.443918 |
| N5 | N6 | 1.341238 |
| N6 | C16 | 1.316893 |
| N7 | C24 | 1.273680 |
| C8 | C9 | 1.521588 |
| C8 | C11 | 1.521584 |
| C8 | C10 | 1.521694 |
| C9 | H32 | 1.090954 |
| C9 | H33 | 1.090548 |
| C9 | H34 | 1.087803 |
| C10 | H35 | 1.090571 |
| C10 | H37 | 1.088031 |
| C10 | H36 | 1.090926 |
| C11 | H39 | 1.089510 |
| C11 | H38 | 1.091063 |
| C11 | H40 | 1.090988 |
| C12 | C13 | 1.485909 |
| C13 | C18 | 1.392120 |
| C13 | C19 | 1.395112 |
| C14 | C15 | 1.385248 |
| C14 | C24 | 1.439804 |
| C14 | C16 | 1.414537 |
| C16 | C23 | 1.486214 |
| C17 | C21 | 1.393214 |
| C17 | C20 | 1.390723 |
| C17 | C22 | 1.504545 |
| C18 | C20 | 1.385368 |
| C18 | H41 | 1.081748 |
| C19 | H42 | 1.080969 |
| C19 | C21 | 1.383011 |
| C20 | H43 | 1.081628 |
| C21 | H44 | 1.083505 |
| C22 | H46 | 1.092703 |
| C22 | H45 | 1.094428 |
| C23 | H47 | 1.090603 |
| C23 | H48 | 1.088500 |
| C23 | H49 | 1.090749 |
| C24 | H50 | 1.089760 |
| C25 | H51 | 1.085469 |
| C25 | H53 | 1.089137 |
| C25 | H52 | 1.086609 |
| C26 | C27 | 1.386606 |
| C26 | C28 | 1.385198 |
| C27 | H54 | 1.082603 |
| C27 | C29 | 1.386265 |
| C28 | H55 | 1.082723 |
| C28 | C30 | 1.389467 |
| C29 | C31 | 1.389249 |
| C29 | H56 | 1.082007 |
| C30 | H57 | 1.081949 |
| C30 | C31 | 1.387047 |
| C31 | H58 | 1.081507 |
Solvation input
| CPCM Dielectric | -0.04241166Eh |
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 | -1396.04659203 | Eh |
| Nuclear Repulsion | 3051.29652882 | Eh |
| Electronic Energy | -4447.34312086 | Eh |
| One Electron Energy | -7968.17897475 | Eh |
| Two Electron Energy | 3520.83585389 | Eh |
| Potential Energy | -2786.05862393 | Eh |
| Kinetic Energy | 1390.01203190 | Eh |
| Virial Ratio | 2.00434137 | |
| Dispersion correction | -0.032959800 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.94295 | -26.06401 | 0.87894 |
| y | -4.23741 | 3.93270 | -0.30471 |
| z | 2.97804 | -4.26089 | -1.28285 |
| μ [Debye] | 4.02785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04659203 | Eh |
| Final Single Point Energy | -1396.07955183 | |
| CPCM Dielectric | -0.04241166 | Eh |
| Nuclear Repulsion | 3051.29652882 | Eh |
| Dispersion correction | -0.032959800 | Eh |
Report data
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