GENERAL INFO
| Title: | /high-field_APCI ETN_radical-anion_C10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495050 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C4H6N4O12 |
| 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 | C17 | 1.345228 |
| O2 | C18 | 1.451296 |
| O2 | N14 | 1.367257 |
| O3 | C19 | 1.457807 |
| O3 | N15 | 1.359083 |
| O4 | N16 | 1.375346 |
| O4 | C20 | 1.437784 |
| O5 | N13 | 1.197125 |
| O6 | N14 | 1.200469 |
| O7 | N13 | 1.203960 |
| O8 | N14 | 1.195780 |
| O9 | N15 | 1.203784 |
| O10 | N16 | 1.199887 |
| O11 | N15 | 1.197202 |
| O12 | N16 | 1.194017 |
| C17 | C19 | 1.538315 |
| C17 | H21 | 1.107875 |
| C17 | C18 | 1.556512 |
| C18 | C20 | 1.521234 |
| C18 | H22 | 1.087495 |
| C19 | H24 | 1.086798 |
| C19 | H23 | 1.087138 |
| C20 | H25 | 1.086864 |
| C20 | H26 | 1.089879 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1277.35958701783011 | Eh |
| Nuclear Repulsion | 1845.52017504473247 | Eh |
| Electronic Energy | -3122.87976600578850 | Eh |
| One Electron Energy | -5444.00131384612723 | Eh |
| Two Electron Energy | 2321.12154784033874 | Eh |
| Potential Energy | -2550.58853126877511 | Eh |
| Kinetic Energy | 1273.22894425094478 | Eh |
| Virial Ratio | 2.00324422625290 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.024863440 | -2.165376011 | -1.140512571 |
| y | 3.162378611 | -3.887047307 | -0.724668696 |
| z | -2.432279074 | 1.136280654 | -1.295998420 |
| μ [Debye] | 4.759020788 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1277.35958702 | Eh |
| Dispersion correction | -0.01467291 | Eh |
| Final Single Point Energy | -1277.44212374 | Eh |
| Nuclear Repulsion | 1845.52017504 | Eh |
| Zero point vibrational energy | 0.15932037 | Eh |
| <S^2> | 0.759 | (expected value: 0.75) |
| Total enthalpy | -1277.26212825 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03182099 | Eh |
| Rotational entropy | 0.01614594 | Eh |
| Translational entropy | 0.02043709 | Eh |
| Final entropy | 0.06905848 | Eh |
| Final Gibbs free energy | -1277.33118673 | Eh |
Report data
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