GENERAL INFO
| Title: | /high-field_APCI 24-DNT_radical-anion_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495030 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C7H6N2O4 |
| 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 | N5 | 1.261688 |
| O2 | N5 | 1.263038 |
| O3 | N6 | 1.219330 |
| O4 | N6 | 1.215190 |
| N5 | C8 | 1.387642 |
| N6 | C10 | 1.463551 |
| C7 | C13 | 1.504525 |
| C7 | C8 | 1.435830 |
| C7 | C11 | 1.385594 |
| C8 | C9 | 1.410848 |
| C9 | C10 | 1.369890 |
| C9 | H14 | 1.077428 |
| C10 | C12 | 1.397333 |
| C11 | H15 | 1.085107 |
| C11 | C12 | 1.390805 |
| C12 | H16 | 1.077933 |
| C13 | H17 | 1.088794 |
| C13 | H18 | 1.088784 |
| C13 | H19 | 1.092706 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -680.68477811213108 | Eh |
| Nuclear Repulsion | 776.75917978549751 | Eh |
| Electronic Energy | -1457.44395761683745 | Eh |
| One Electron Energy | -2484.48338152139058 | Eh |
| Two Electron Energy | 1027.03942390455313 | Eh |
| Potential Energy | -1358.87173719968496 | Eh |
| Kinetic Energy | 678.18695908755376 | Eh |
| Virial Ratio | 2.00368308324291 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.081515743 | -7.083979210 | -1.002463466 |
| y | 9.385232260 | -7.336630354 | 2.048601906 |
| z | -0.025472816 | 0.021057512 | -0.004415304 |
| μ [Debye] | 5.797151014 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -680.68477811 | Eh |
| Dispersion correction | -0.00660414 | Eh |
| Final Single Point Energy | -680.69502678 | Eh |
| Nuclear Repulsion | 776.75917979 | Eh |
| Zero point vibrational energy | 0.13187908 | Eh |
| <S^2> | 0.786 | (expected value: 0.75) |
| Total enthalpy | -680.55119138 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.01404398 | Eh |
| Rotational entropy | 0.01484228 | Eh |
| Translational entropy | 0.01972041 | Eh |
| Final entropy | 0.04926113 | Eh |
| Final Gibbs free energy | -680.60045251 | Eh |
Report data
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