GENERAL INFO
| Title: | Fenpyroximate_E_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346295 |
| 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 | 1.339908 |
| O1 | C15 | 1.373640 |
| O2 | N7 | 1.367708 |
| O2 | C16 | 1.404991 |
| O3 | C27 | 1.326251 |
| O3 | H46 | 0.969553 |
| O4 | C27 | 1.208986 |
| N5 | C9 | 1.339811 |
| N5 | C12 | 1.443553 |
| N5 | N6 | 1.337411 |
| N6 | C10 | 1.314570 |
| N7 | C13 | 1.272186 |
| C8 | C9 | 1.387414 |
| C8 | C13 | 1.448191 |
| C8 | C10 | 1.418530 |
| C10 | C11 | 1.486286 |
| C11 | H29 | 1.089095 |
| C11 | H30 | 1.091427 |
| C11 | H28 | 1.090771 |
| C12 | H32 | 1.085837 |
| C12 | H33 | 1.089791 |
| C12 | H31 | 1.088129 |
| C13 | H34 | 1.085023 |
| C14 | C18 | 1.393248 |
| C14 | C16 | 1.504501 |
| C14 | C17 | 1.390856 |
| C15 | C23 | 1.386518 |
| C15 | C22 | 1.387379 |
| C16 | H36 | 1.093460 |
| C16 | H35 | 1.095274 |
| C17 | H37 | 1.080661 |
| C17 | C20 | 1.384832 |
| C18 | H38 | 1.083771 |
| C18 | C21 | 1.382737 |
| C19 | C21 | 1.395008 |
| C19 | C27 | 1.480159 |
| C19 | C20 | 1.391436 |
| C20 | H39 | 1.081936 |
| C21 | H40 | 1.081270 |
| C22 | H41 | 1.082615 |
| C22 | C24 | 1.385784 |
| C23 | H42 | 1.082803 |
| C23 | C25 | 1.389137 |
| C24 | H43 | 1.082303 |
| C24 | C26 | 1.388780 |
| C25 | H44 | 1.082359 |
| C25 | C26 | 1.387085 |
| C26 | H45 | 1.081838 |
Solvation input
| CPCM Dielectric | -0.03593826Eh |
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 | -1238.79226752 | Eh |
| Nuclear Repulsion | 2424.28280977 | Eh |
| Electronic Energy | -3663.07507729 | Eh |
| One Electron Energy | -6505.35906854 | Eh |
| Two Electron Energy | 2842.28399125 | Eh |
| Potential Energy | -2472.41762823 | Eh |
| Kinetic Energy | 1233.62536070 | Eh |
| Virial Ratio | 2.00418839 | |
| Dispersion correction | -0.025035400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.45099 | -11.28849 | 0.16249 |
| y | -4.25854 | 3.21211 | -1.04643 |
| z | 4.57509 | -3.33854 | 1.23655 |
| μ [Debye] | 4.13813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79226752 | Eh |
| Final Single Point Energy | -1238.81730292 | |
| CPCM Dielectric | -0.03593826 | Eh |
| Nuclear Repulsion | 2424.28280977 | Eh |
| Dispersion correction | -0.025035400 | Eh |
Report data
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