GENERAL INFO
| Title: | Fenpyroximate_Z_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346168 |
| 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 | 1.462431 |
| O1 | C12 | 1.316949 |
| O2 | C15 | 1.341201 |
| O2 | C26 | 1.381809 |
| O3 | N7 | 1.377724 |
| O3 | C22 | 1.410602 |
| O4 | C12 | 1.212351 |
| N5 | C15 | 1.337334 |
| N5 | N6 | 1.340390 |
| N5 | C25 | 1.443771 |
| N6 | C16 | 1.317522 |
| N7 | C24 | 1.273926 |
| C8 | C11 | 1.521419 |
| C8 | C10 | 1.522170 |
| C8 | C9 | 1.521643 |
| C9 | H32 | 1.090962 |
| C9 | H34 | 1.088044 |
| C9 | H33 | 1.090627 |
| C10 | H37 | 1.087652 |
| C10 | H36 | 1.091612 |
| C10 | H35 | 1.090626 |
| C11 | H38 | 1.090951 |
| C11 | H39 | 1.089516 |
| C11 | H40 | 1.091171 |
| C12 | C13 | 1.484938 |
| C13 | C18 | 1.392379 |
| C13 | C19 | 1.393755 |
| C14 | C16 | 1.413902 |
| C14 | C24 | 1.440206 |
| C14 | C15 | 1.383852 |
| C16 | C23 | 1.485734 |
| C17 | C22 | 1.503061 |
| C17 | C20 | 1.391509 |
| C17 | C21 | 1.391915 |
| C18 | C20 | 1.383616 |
| C18 | H41 | 1.081719 |
| C19 | C21 | 1.384437 |
| C19 | H42 | 1.080986 |
| C20 | H43 | 1.083364 |
| C21 | H44 | 1.082130 |
| C22 | H45 | 1.094202 |
| C22 | H46 | 1.092626 |
| C23 | H48 | 1.090866 |
| C23 | H49 | 1.090578 |
| C23 | H47 | 1.088490 |
| C24 | H50 | 1.089831 |
| C25 | H52 | 1.089142 |
| C25 | H51 | 1.086286 |
| C25 | H53 | 1.085813 |
| C26 | C28 | 1.387405 |
| C26 | C27 | 1.385803 |
| C27 | H54 | 1.082364 |
| C27 | C29 | 1.389812 |
| C28 | H55 | 1.082538 |
| C28 | C30 | 1.386154 |
| C29 | H56 | 1.082032 |
| C29 | C31 | 1.386105 |
| C30 | H57 | 1.082061 |
| C30 | C31 | 1.389152 |
| C31 | H58 | 1.081873 |
Solvation input
| CPCM Dielectric | -0.04325589Eh |
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 | -1396.04666119 | Eh |
| Nuclear Repulsion | 3097.87835667 | Eh |
| Electronic Energy | -4493.92501786 | Eh |
| One Electron Energy | -8061.26198400 | Eh |
| Two Electron Energy | 3567.33696614 | Eh |
| Potential Energy | -2786.06783792 | Eh |
| Kinetic Energy | 1390.02117673 | Eh |
| Virial Ratio | 2.00433481 | |
| Dispersion correction | -0.034189582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.06228 | -21.04028 | 0.02201 |
| y | -7.47153 | 7.01378 | -0.45775 |
| z | 11.13342 | -9.83628 | 1.29714 |
| μ [Debye] | 3.49678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1396.04666119 | Eh |
| Final Single Point Energy | -1396.08085077 | |
| CPCM Dielectric | -0.04325589 | Eh |
| Nuclear Repulsion | 3097.87835667 | Eh |
| Dispersion correction | -0.034189582 | Eh |
Report data
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