GENERAL INFO
| Title: | Fenpyroximate_E_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346320 |
| 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 | C15 | 1.378224 |
| O1 | C9 | 1.341878 |
| O2 | N7 | 1.369499 |
| O2 | C16 | 1.421824 |
| O3 | C27 | 1.325435 |
| O3 | H46 | 0.969771 |
| O4 | C27 | 1.209042 |
| N5 | N6 | 1.336297 |
| N5 | C9 | 1.338270 |
| N5 | C12 | 1.442115 |
| N6 | C10 | 1.319079 |
| N7 | C13 | 1.269578 |
| C8 | C10 | 1.415325 |
| C8 | C13 | 1.454200 |
| C8 | C9 | 1.378563 |
| C10 | C11 | 1.486762 |
| C11 | H28 | 1.089770 |
| C11 | H29 | 1.088787 |
| C11 | H30 | 1.090268 |
| C12 | H32 | 1.086929 |
| C12 | H31 | 1.086117 |
| C12 | H33 | 1.089758 |
| C13 | H34 | 1.085573 |
| C14 | C16 | 1.503906 |
| C14 | C18 | 1.392629 |
| C14 | C17 | 1.391978 |
| C15 | C22 | 1.388067 |
| C15 | C23 | 1.386801 |
| C16 | H36 | 1.093452 |
| C16 | H35 | 1.090519 |
| C17 | H37 | 1.083346 |
| C17 | C20 | 1.383720 |
| C18 | H38 | 1.082376 |
| C18 | C21 | 1.384876 |
| C19 | C20 | 1.392630 |
| C19 | C21 | 1.393173 |
| C19 | C27 | 1.482105 |
| C20 | H39 | 1.081890 |
| C21 | H40 | 1.081392 |
| C22 | H41 | 1.082793 |
| C22 | C24 | 1.385649 |
| C23 | H42 | 1.082634 |
| C23 | C25 | 1.389990 |
| C24 | H43 | 1.082287 |
| C24 | C26 | 1.389277 |
| C25 | C26 | 1.386267 |
| C25 | H44 | 1.081994 |
| C26 | H45 | 1.081909 |
Solvation input
| CPCM Dielectric | -0.03571697Eh |
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 | -1238.78927905 | Eh |
| Nuclear Repulsion | 2498.61639973 | Eh |
| Electronic Energy | -3737.40567879 | Eh |
| One Electron Energy | -6654.18679237 | Eh |
| Two Electron Energy | 2916.78111358 | Eh |
| Potential Energy | -2472.41931902 | Eh |
| Kinetic Energy | 1233.63003996 | Eh |
| Virial Ratio | 2.00418216 | |
| Dispersion correction | -0.027160276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.80176 | -6.08176 | -0.28000 |
| y | 1.07376 | -2.05353 | -0.97978 |
| z | -3.09967 | 3.53800 | 0.43833 |
| μ [Debye] | 2.81957 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.78927905 | Eh |
| Final Single Point Energy | -1238.81643933 | |
| CPCM Dielectric | -0.03571697 | Eh |
| Nuclear Repulsion | 2498.61639973 | Eh |
| Dispersion correction | -0.027160276 | Eh |
Report data
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