GENERAL INFO
| Title: | /high-field_APCI Tetryl_radical-anion_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495034 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C7H5N5O8 |
| 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 | 1.215997 |
| O2 | N11 | 1.212852 |
| O3 | N10 | 1.220144 |
| O4 | N11 | 1.216084 |
| O5 | N12 | 1.215573 |
| O6 | N12 | 1.217624 |
| O7 | N13 | 1.238698 |
| O8 | N13 | 1.238923 |
| N9 | C14 | 1.408538 |
| N9 | N12 | 1.360400 |
| N9 | C20 | 1.449822 |
| N10 | C15 | 1.455169 |
| N11 | C16 | 1.465716 |
| N13 | C17 | 1.399902 |
| C14 | C15 | 1.429904 |
| C14 | C16 | 1.417328 |
| C15 | C18 | 1.365863 |
| C16 | C19 | 1.363581 |
| C17 | C19 | 1.411481 |
| C17 | C18 | 1.401859 |
| C18 | H21 | 1.078351 |
| C19 | H22 | 1.078021 |
| C20 | H23 | 1.088666 |
| C20 | H25 | 1.085024 |
| C20 | H24 | 1.088018 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1145.08774734312397 | Eh |
| Nuclear Repulsion | 1676.45765339108016 | Eh |
| Electronic Energy | -2821.54540451483626 | Eh |
| One Electron Energy | -4917.47947060545448 | Eh |
| Two Electron Energy | 2095.93406609061822 | Eh |
| Potential Energy | -2286.26731795117485 | Eh |
| Kinetic Energy | 1141.17957060805065 | Eh |
| Virial Ratio | 2.00342468165023 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.372034758 | -2.940239911 | 1.431794847 |
| y | -0.806777145 | 0.736490020 | -0.070287125 |
| z | -4.891688326 | 3.626284730 | -1.265403596 |
| μ [Debye] | 4.860236172 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1145.08774734 | Eh |
| Dispersion correction | -0.01339376 | Eh |
| Final Single Point Energy | -1145.10880525 | Eh |
| Nuclear Repulsion | 1676.45765339 | Eh |
| Zero point vibrational energy | 0.15450322 | Eh |
| <S^2> | 0.779 | (expected value: 0.75) |
| Total enthalpy | -1144.93612758 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02621588 | Eh |
| Rotational entropy | 0.01598334 | Eh |
| Translational entropy | 0.02036514 | Eh |
| Final entropy | 0.06321882 | Eh |
| Final Gibbs free energy | -1144.9993464 | Eh |
Report data
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