GENERAL INFO
| Title: | Fenpyroximate_E_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346304 |
| 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 | 1.372940 |
| O1 | C9 | 1.336859 |
| O2 | N7 | 1.364370 |
| O2 | C16 | 1.415411 |
| O3 | C27 | 1.326276 |
| O3 | H46 | 0.969429 |
| O4 | C27 | 1.208827 |
| N5 | N6 | 1.338489 |
| N5 | C9 | 1.338156 |
| N5 | C12 | 1.443153 |
| N6 | C10 | 1.313262 |
| N7 | C13 | 1.272685 |
| C8 | C13 | 1.445575 |
| C8 | C10 | 1.419791 |
| C8 | C9 | 1.389848 |
| C10 | C11 | 1.487184 |
| C11 | H30 | 1.090961 |
| C11 | H29 | 1.091470 |
| C11 | H28 | 1.089069 |
| C12 | H31 | 1.089800 |
| C12 | H32 | 1.087612 |
| C12 | H33 | 1.085864 |
| C13 | H34 | 1.084924 |
| C14 | C18 | 1.391606 |
| C14 | C16 | 1.506930 |
| C14 | C17 | 1.394608 |
| C15 | C22 | 1.387750 |
| C15 | C23 | 1.386340 |
| C16 | H35 | 1.094607 |
| C16 | H36 | 1.090787 |
| C17 | C20 | 1.382805 |
| C17 | H37 | 1.081583 |
| C18 | H38 | 1.083403 |
| C18 | C21 | 1.385482 |
| C19 | C27 | 1.481050 |
| C19 | C20 | 1.393727 |
| C19 | C21 | 1.392359 |
| C20 | H39 | 1.082012 |
| C21 | H40 | 1.081430 |
| C22 | H41 | 1.083082 |
| C22 | C24 | 1.385345 |
| C23 | H42 | 1.082256 |
| C23 | C25 | 1.389602 |
| C24 | H43 | 1.082304 |
| C24 | C26 | 1.389171 |
| C25 | C26 | 1.386582 |
| C25 | H44 | 1.082427 |
| C26 | H45 | 1.081957 |
Solvation input
| CPCM Dielectric | -0.03677371Eh |
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 | -1238.79029055 | Eh |
| Nuclear Repulsion | 2475.15282108 | Eh |
| Electronic Energy | -3713.94311163 | Eh |
| One Electron Energy | -6607.64308008 | Eh |
| Two Electron Energy | 2893.69996845 | Eh |
| Potential Energy | -2472.42022006 | Eh |
| Kinetic Energy | 1233.62992951 | Eh |
| Virial Ratio | 2.00418307 | |
| Dispersion correction | -0.027190742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.51234 | -9.49125 | 0.02109 |
| y | -1.33532 | 0.26710 | -1.06822 |
| z | -0.45117 | 1.40942 | 0.95825 |
| μ [Debye] | 3.64797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1238.79029055 | Eh |
| Final Single Point Energy | -1238.8174813 | |
| CPCM Dielectric | -0.03677371 | Eh |
| Nuclear Repulsion | 2475.15282108 | Eh |
| Dispersion correction | -0.027190742 | Eh |
Report data
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