GENERAL INFO
| Title: | Fenpyroximate_E_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346297 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H19N3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.339860 |
| O1 | C15 | 1.374009 |
| O2 | N7 | 1.367774 |
| O2 | C16 | 1.405147 |
| O3 | H46 | 0.969506 |
| O3 | C27 | 1.326729 |
| O4 | C27 | 1.209114 |
| N5 | C9 | 1.339689 |
| N5 | C12 | 1.443322 |
| N5 | N6 | 1.337336 |
| N6 | C10 | 1.314704 |
| N7 | C13 | 1.272537 |
| C8 | C9 | 1.387314 |
| C8 | C10 | 1.418599 |
| C8 | C13 | 1.448690 |
| C10 | C11 | 1.486680 |
| C11 | H29 | 1.090955 |
| C11 | H28 | 1.091367 |
| C11 | H30 | 1.089016 |
| C12 | H32 | 1.085814 |
| C12 | H33 | 1.089877 |
| C12 | H31 | 1.088005 |
| C13 | H34 | 1.085142 |
| C14 | C18 | 1.393872 |
| C14 | C16 | 1.504937 |
| C14 | C17 | 1.390721 |
| C15 | C22 | 1.386439 |
| C15 | C23 | 1.387562 |
| C16 | H36 | 1.093253 |
| C16 | H35 | 1.095388 |
| C17 | H37 | 1.081036 |
| C17 | C20 | 1.385631 |
| C18 | H38 | 1.083957 |
| C18 | C21 | 1.382470 |
| C19 | C21 | 1.395340 |
| C19 | C20 | 1.391431 |
| C19 | C27 | 1.480240 |
| C20 | H39 | 1.082136 |
| C21 | H40 | 1.081516 |
| C22 | H41 | 1.082910 |
| C22 | C24 | 1.388977 |
| C23 | H42 | 1.082889 |
| C23 | C25 | 1.386246 |
| C24 | H43 | 1.082425 |
| C24 | C26 | 1.387193 |
| C25 | H44 | 1.082418 |
| C25 | C26 | 1.388959 |
| C26 | H45 | 1.081930 |
Solvation input
| CPCM Dielectric | -0.03605692Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1238.79234743 | Eh |
| Nuclear Repulsion | 2423.06439928 | Eh |
| Electronic Energy | -3661.85674671 | Eh |
| One Electron Energy | -6502.93995261 | Eh |
| Two Electron Energy | 2841.08320591 | Eh |
| Potential Energy | -2472.40263986 | Eh |
| Kinetic Energy | 1233.61029243 | Eh |
| Virial Ratio | 2.00420072 | |
| Dispersion correction | -0.025027133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.29861 | -11.18257 | 0.11604 |
| y | -4.81700 | 3.63264 | -1.18436 |
| z | 4.95182 | -3.72843 | 1.22340 |
| μ [Debye] | 4.33813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79234743 | Eh |
| Final Single Point Energy | -1238.81737456 | |
| CPCM Dielectric | -0.03605692 | Eh |
| Nuclear Repulsion | 2423.06439928 | Eh |
| Dispersion correction | -0.025027133 | Eh |
Report data
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