GENERAL INFO
| Title: | /high-field_APCI TNT_radical-anion_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495032 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C7H5N3O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | N7 | 1.253782 |
| O2 | N8 | 1.213828 |
| O3 | N7 | 1.253930 |
| O4 | N8 | 1.212756 |
| O5 | N9 | 1.215475 |
| O6 | N9 | 1.218220 |
| N7 | C11 | 1.391968 |
| N8 | C12 | 1.475089 |
| N9 | C13 | 1.459899 |
| C10 | C11 | 1.441361 |
| C10 | C16 | 1.504199 |
| C10 | C12 | 1.383351 |
| C11 | C14 | 1.409227 |
| C12 | C15 | 1.390186 |
| C13 | C15 | 1.398564 |
| C13 | C14 | 1.366107 |
| C14 | H17 | 1.077629 |
| C15 | H18 | 1.076219 |
| C16 | H19 | 1.087915 |
| C16 | H21 | 1.086424 |
| C16 | H20 | 1.088691 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -885.21559868380177 | Eh |
| Nuclear Repulsion | 1105.88570416886023 | Eh |
| Electronic Energy | -1991.10130324348825 | Eh |
| One Electron Energy | -3422.10772677275963 | Eh |
| Two Electron Energy | 1431.00642352927139 | Eh |
| Potential Energy | -1767.28997594290240 | Eh |
| Kinetic Energy | 882.07437725910074 | Eh |
| Virial Ratio | 2.00356117523157 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.315908270 | -6.385333471 | -0.069425201 |
| y | 0.243298710 | 1.367773859 | 1.611072569 |
| z | -0.967983699 | 0.817573329 | -0.150410370 |
| μ [Debye] | 4.116612705 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -885.21559868 | Eh |
| Dispersion correction | -0.00880758 | Eh |
| Final Single Point Energy | -885.23220535 | Eh |
| Nuclear Repulsion | 1105.88570417 | Eh |
| Zero point vibrational energy | 0.13437359 | Eh |
| <S^2> | 0.787 | (expected value: 0.75) |
| Total enthalpy | -885.08318895 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.01917051 | Eh |
| Rotational entropy | 0.015513 | Eh |
| Translational entropy | 0.0200331 | Eh |
| Final entropy | 0.05537106 | Eh |
| Final Gibbs free energy | -885.13856001 | Eh |
Report data
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