GENERAL INFO
| Title: | Fenpyroximate_E_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346316 |
| 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 | 1.339157 |
| O1 | C15 | 1.375004 |
| O2 | N7 | 1.363799 |
| O2 | C16 | 1.417261 |
| O3 | H46 | 0.969542 |
| O3 | C27 | 1.326818 |
| O4 | C27 | 1.208991 |
| N5 | C9 | 1.340992 |
| N5 | N6 | 1.337856 |
| N5 | C12 | 1.443222 |
| N6 | C10 | 1.313127 |
| N7 | C13 | 1.271949 |
| C8 | C9 | 1.387888 |
| C8 | C13 | 1.446851 |
| C8 | C10 | 1.420479 |
| C10 | C11 | 1.486807 |
| C11 | H30 | 1.091401 |
| C11 | H28 | 1.090891 |
| C11 | H29 | 1.088946 |
| C12 | H33 | 1.087960 |
| C12 | H31 | 1.086156 |
| C12 | H32 | 1.089945 |
| C13 | H34 | 1.085201 |
| C14 | C17 | 1.393685 |
| C14 | C18 | 1.389180 |
| C14 | C16 | 1.499117 |
| C15 | C23 | 1.387002 |
| C15 | C22 | 1.388191 |
| C16 | H35 | 1.095040 |
| C16 | H36 | 1.094842 |
| C17 | H37 | 1.082835 |
| C17 | C20 | 1.380628 |
| C18 | H38 | 1.083108 |
| C18 | C21 | 1.386038 |
| C19 | C20 | 1.394394 |
| C19 | C21 | 1.391723 |
| C19 | C27 | 1.480074 |
| C20 | H39 | 1.081683 |
| C21 | H40 | 1.081409 |
| C22 | C24 | 1.385487 |
| C22 | H41 | 1.082961 |
| C23 | H42 | 1.082963 |
| C23 | C25 | 1.389722 |
| C24 | C26 | 1.389418 |
| C24 | H43 | 1.082416 |
| C25 | C26 | 1.386086 |
| C25 | H44 | 1.082332 |
| C26 | H45 | 1.081980 |
Solvation input
| CPCM Dielectric | -0.03646787Eh |
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 | -1238.79043936 | Eh |
| Nuclear Repulsion | 2485.41138830 | Eh |
| Electronic Energy | -3724.20182766 | Eh |
| One Electron Energy | -6628.11176198 | Eh |
| Two Electron Energy | 2903.90993432 | Eh |
| Potential Energy | -2472.41750379 | Eh |
| Kinetic Energy | 1233.62706443 | Eh |
| Virial Ratio | 2.00418552 | |
| Dispersion correction | -0.027567382 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.88065 | -9.13742 | -0.25677 |
| y | -2.04619 | 1.87185 | -0.17434 |
| z | 0.24787 | -1.34854 | -1.10067 |
| μ [Debye] | 2.90678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79043936 | Eh |
| Final Single Point Energy | -1238.81800674 | |
| CPCM Dielectric | -0.03646787 | Eh |
| Nuclear Repulsion | 2485.4113883 | Eh |
| Dispersion correction | -0.027567382 | Eh |
Report data
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