GENERAL INFO
| Title: | /high-field_APCI RDX_radical-anion_C4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495046 |
| 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 | 1.220781 |
| O2 | N11 | 1.220691 |
| O3 | N12 | 1.264619 |
| O4 | N10 | 1.220148 |
| O5 | N11 | 1.220065 |
| O6 | N12 | 1.264803 |
| N7 | C13 | 1.447546 |
| N7 | N10 | 1.342871 |
| N7 | C14 | 1.489649 |
| N8 | C13 | 1.447487 |
| N8 | N11 | 1.343492 |
| N8 | C15 | 1.490204 |
| N9 | C14 | 1.419008 |
| N9 | N12 | 1.572406 |
| N9 | C15 | 1.418959 |
| C13 | H16 | 1.088761 |
| C13 | H17 | 1.082190 |
| C14 | H19 | 1.091988 |
| C14 | H18 | 1.086575 |
| C15 | H21 | 1.086595 |
| C15 | H20 | 1.091866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -897.56074603545085 | Eh |
| Nuclear Repulsion | 1134.57068213173784 | Eh |
| Electronic Energy | -2032.13143209669374 | Eh |
| One Electron Energy | -3498.50937864056414 | Eh |
| Two Electron Energy | 1466.37794654387039 | Eh |
| Potential Energy | -1792.05039355111739 | Eh |
| Kinetic Energy | 894.48964751566666 | Eh |
| Virial Ratio | 2.00343335278202 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.277875244 | 3.994133976 | 1.716258733 |
| y | 0.281393912 | -0.295123769 | -0.013729857 |
| z | 1.506839484 | -0.750771288 | 0.756068196 |
| μ [Debye] | 4.767055013 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -897.56074604 | Eh |
| Dispersion correction | -0.00986025 | Eh |
| Final Single Point Energy | -897.59534178 | Eh |
| Nuclear Repulsion | 1134.57068213 | Eh |
| Zero point vibrational energy | 0.14189284 | Eh |
| <S^2> | 0.755 | (expected value: 0.75) |
| Total enthalpy | -897.43945983 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.01862925 | Eh |
| Rotational entropy | 0.01518938 | Eh |
| Translational entropy | 0.02000147 | Eh |
| Final entropy | 0.05447456 | Eh |
| Final Gibbs free energy | -897.49393439 | Eh |
Report data
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