GENERAL INFO
| Title: | /high-field_APCI PETN_deprotonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495037 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C5H7N4O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C18 | 1.205700 |
| O2 | C19 | 1.445146 |
| O2 | N14 | 1.379071 |
| O3 | C20 | 1.433462 |
| O3 | N15 | 1.385072 |
| O4 | N16 | 1.371058 |
| O4 | C21 | 1.454879 |
| O5 | N13 | 1.257175 |
| O6 | N14 | 1.196039 |
| O7 | N15 | 1.196516 |
| O8 | N16 | 1.200584 |
| O9 | N13 | 1.235758 |
| O10 | N14 | 1.195017 |
| O11 | N15 | 1.191180 |
| O12 | N16 | 1.195393 |
| C17 | C20 | 1.539055 |
| C17 | C18 | 1.544925 |
| C17 | C19 | 1.526141 |
| C17 | C21 | 1.530395 |
| C18 | H22 | 1.098167 |
| C19 | H23 | 1.085848 |
| C19 | H24 | 1.086370 |
| C20 | H26 | 1.086487 |
| C20 | H25 | 1.088674 |
| C21 | H28 | 1.085381 |
| C21 | H27 | 1.083665 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1316.14794755611069 | Eh |
| Nuclear Repulsion | 2003.61429258622502 | Eh |
| Electronic Energy | -3319.76224216646733 | Eh |
| One Electron Energy | -5812.04546062137706 | Eh |
| Two Electron Energy | 2492.28321845490973 | Eh |
| Potential Energy | -2628.05180769065100 | Eh |
| Kinetic Energy | 1311.90386013454054 | Eh |
| Virial Ratio | 2.00323505978642 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.604128459 | -2.587914974 | -0.983786516 |
| y | -1.990347863 | 4.708826713 | 2.718478851 |
| z | 1.165003144 | -1.811155265 | -0.646152121 |
| μ [Debye] | 7.529677377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1316.14794756 | Eh |
| Dispersion correction | -0.01780441 | Eh |
| Final Single Point Energy | -1316.20393468 | Eh |
| Nuclear Repulsion | 2003.61429259 | Eh |
| Zero point vibrational energy | 0.1764845 | Eh |
| Total enthalpy | -1316.00544952 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03398901 | Eh |
| Rotational entropy | 0.0162458 | Eh |
| Translational entropy | 0.02049685 | Eh |
| Final entropy | 0.07073166 | Eh |
| Final Gibbs free energy | -1316.07618117 | Eh |
Report data
This HTML file
