GENERAL INFO
| Title: | /high-field_APCI PicricAcid_radical-anion_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495036 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C6H3N3O7 |
| 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 | C13 | 1.252983 |
| O2 | N8 | 1.362416 |
| O2 | H19 | 1.016593 |
| O3 | N9 | 1.223104 |
| O4 | N8 | 1.238871 |
| O5 | N9 | 1.211306 |
| O6 | N10 | 1.219704 |
| O7 | N10 | 1.218424 |
| N8 | C11 | 1.390862 |
| N9 | C12 | 1.452318 |
| N10 | C14 | 1.445377 |
| C11 | C13 | 1.464226 |
| C11 | C15 | 1.378471 |
| C12 | C13 | 1.432040 |
| C12 | C16 | 1.384435 |
| C14 | C15 | 1.398925 |
| C14 | C16 | 1.375962 |
| C15 | H17 | 1.078150 |
| C16 | H18 | 1.078649 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -921.16131396227001 | Eh |
| Nuclear Repulsion | 1113.73490055692628 | Eh |
| Electronic Energy | -2034.89621516275042 | Eh |
| One Electron Energy | -3488.80069235262636 | Eh |
| Two Electron Energy | 1453.90447718987593 | Eh |
| Potential Energy | -1839.11395022704369 | Eh |
| Kinetic Energy | 917.95263626477367 | Eh |
| Virial Ratio | 2.00349547195654 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.072951916 | -0.495459420 | -0.422507504 |
| y | 1.418282241 | -1.740653396 | -0.322371155 |
| z | -0.070650532 | 0.099289453 | 0.028638921 |
| μ [Debye] | 1.352790506 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -921.16131396 | Eh |
| Dispersion correction | -0.00724964 | Eh |
| Final Single Point Energy | -921.17870155 | Eh |
| Nuclear Repulsion | 1113.73490056 | Eh |
| Zero point vibrational energy | 0.11113648 | Eh |
| <S^2> | 0.78 | (expected value: 0.75) |
| Total enthalpy | -921.05367128 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.01767546 | Eh |
| Rotational entropy | 0.0155133 | Eh |
| Translational entropy | 0.02004534 | Eh |
| Final entropy | 0.05388856 | Eh |
| Final Gibbs free energy | -921.10755984 | Eh |
Report data
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