GENERAL INFO
| Title: | /high-field_APCI RDX_radical-anion_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495045 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C3H6N6O6 |
| 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 | N10 | 1.266101 |
| O2 | N11 | 1.219910 |
| O3 | N12 | 1.218668 |
| O4 | N10 | 1.272017 |
| O5 | N11 | 1.220331 |
| O6 | N12 | 1.220394 |
| N7 | C13 | 1.420892 |
| N7 | N10 | 1.560061 |
| N7 | C14 | 1.419031 |
| N8 | C13 | 1.487238 |
| N8 | N11 | 1.341004 |
| N8 | C15 | 1.457386 |
| N9 | C14 | 1.495381 |
| N9 | N12 | 1.351856 |
| N9 | C15 | 1.443547 |
| C13 | H16 | 1.085539 |
| C13 | H17 | 1.091976 |
| C14 | H19 | 1.090669 |
| C14 | H18 | 1.085215 |
| C15 | H20 | 1.080718 |
| C15 | H21 | 1.091805 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -897.55616686109784 | Eh |
| Nuclear Repulsion | 1146.92420341973343 | Eh |
| Electronic Energy | -2044.48037574063437 | Eh |
| One Electron Energy | -3523.46707505240738 | Eh |
| Two Electron Energy | 1478.98669931177301 | Eh |
| Potential Energy | -1792.06647830940551 | Eh |
| Kinetic Energy | 894.51031144830768 | Eh |
| Virial Ratio | 2.00340505343964 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.057300908 | -1.269982586 | -1.327283494 |
| y | 2.686419390 | -3.221909561 | -0.535490172 |
| z | 2.034096117 | -0.970984374 | 1.063111743 |
| μ [Debye] | 4.531704196 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -897.55616686 | Eh |
| Dispersion correction | -0.01019313 | Eh |
| Final Single Point Energy | -897.59617359 | Eh |
| Nuclear Repulsion | 1146.92420342 | Eh |
| Zero point vibrational energy | 0.14237343 | Eh |
| <S^2> | 0.755 | (expected value: 0.75) |
| Total enthalpy | -897.44010742 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.01781852 | Eh |
| Rotational entropy | 0.0151262 | Eh |
| Translational entropy | 0.02000147 | Eh |
| Final entropy | 0.05360065 | Eh |
| Final Gibbs free energy | -897.49370808 | Eh |
Report data
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