GENERAL INFO
| Title: | Fenpyroximate_E_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346289 |
| 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 | 1.340193 |
| O1 | C15 | 1.373933 |
| O2 | C16 | 1.406989 |
| O2 | N7 | 1.368007 |
| O3 | C27 | 1.326360 |
| O3 | H46 | 0.969492 |
| O4 | C27 | 1.209035 |
| N5 | C9 | 1.339359 |
| N5 | C12 | 1.443547 |
| N5 | N6 | 1.337019 |
| N6 | C10 | 1.314254 |
| N7 | C13 | 1.271901 |
| C8 | C9 | 1.388338 |
| C8 | C13 | 1.447783 |
| C8 | C10 | 1.419473 |
| C10 | C11 | 1.486870 |
| C11 | H28 | 1.089128 |
| C11 | H29 | 1.091383 |
| C11 | H30 | 1.090894 |
| C12 | H33 | 1.085860 |
| C12 | H31 | 1.089739 |
| C12 | H32 | 1.088095 |
| C13 | H34 | 1.085162 |
| C14 | C16 | 1.504700 |
| C14 | C17 | 1.392304 |
| C14 | C18 | 1.391911 |
| C15 | C23 | 1.386447 |
| C15 | C22 | 1.387765 |
| C16 | H35 | 1.095152 |
| C16 | H36 | 1.093404 |
| C17 | C20 | 1.383942 |
| C17 | H37 | 1.083678 |
| C18 | H38 | 1.081069 |
| C18 | C21 | 1.383767 |
| C19 | C20 | 1.394356 |
| C19 | C27 | 1.480300 |
| C19 | C21 | 1.392313 |
| C20 | H39 | 1.081400 |
| C21 | H40 | 1.082052 |
| C22 | C24 | 1.386307 |
| C22 | H41 | 1.082923 |
| C23 | H42 | 1.082827 |
| C23 | C25 | 1.389113 |
| C24 | C26 | 1.389113 |
| C24 | H43 | 1.082366 |
| C25 | C26 | 1.387079 |
| C25 | H44 | 1.082431 |
| C26 | H45 | 1.081886 |
Solvation input
| CPCM Dielectric | -0.03619543Eh |
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 | -1238.79248902 | Eh |
| Nuclear Repulsion | 2411.04326024 | Eh |
| Electronic Energy | -3649.83574927 | Eh |
| One Electron Energy | -6478.90495571 | Eh |
| Two Electron Energy | 2829.06920644 | Eh |
| Potential Energy | -2472.40791627 | Eh |
| Kinetic Energy | 1233.61542724 | Eh |
| Virial Ratio | 2.00419666 | |
| Dispersion correction | -0.024516691 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.65870 | -11.44228 | 0.21642 |
| y | -3.79566 | 2.94600 | -0.84966 |
| z | 4.91651 | -3.61340 | 1.30312 |
| μ [Debye] | 3.99222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79248902 | Eh |
| Final Single Point Energy | -1238.81700572 | |
| CPCM Dielectric | -0.03619543 | Eh |
| Nuclear Repulsion | 2411.04326024 | Eh |
| Dispersion correction | -0.024516691 | Eh |
Report data
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