GENERAL INFO
| Title: | /high-field_APCI PETN_radical-anion_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495040 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C5H8N4O12 |
| 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 | C18 | 1.445437 |
| O1 | N13 | 1.367868 |
| O2 | C19 | 1.454936 |
| O2 | N14 | 1.371656 |
| O3 | N15 | 1.378260 |
| O3 | C20 | 1.443685 |
| O4 | C21 | 1.351930 |
| O5 | N13 | 1.193707 |
| O6 | N14 | 1.197086 |
| O7 | N15 | 1.197417 |
| O8 | N16 | 1.215567 |
| O9 | N13 | 1.202987 |
| O10 | N14 | 1.198270 |
| O11 | N15 | 1.193746 |
| O12 | N16 | 1.202859 |
| C17 | C19 | 1.527315 |
| C17 | C18 | 1.527433 |
| C17 | C20 | 1.525772 |
| C17 | C21 | 1.567425 |
| C18 | H23 | 1.086943 |
| C18 | H22 | 1.089173 |
| C19 | H25 | 1.085473 |
| C19 | H24 | 1.088511 |
| C20 | H26 | 1.088663 |
| C20 | H27 | 1.087969 |
| C21 | H28 | 1.107115 |
| C21 | H29 | 1.107096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1316.67229187177372 | Eh |
| Nuclear Repulsion | 1960.39055328331415 | Eh |
| Electronic Energy | -3277.06284884561182 | Eh |
| One Electron Energy | -5724.95237374353292 | Eh |
| Two Electron Energy | 2447.88952489792109 | Eh |
| Potential Energy | -2629.02098347742412 | Eh |
| Kinetic Energy | 1312.34869160565040 | Eh |
| Virial Ratio | 2.00329455143574 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.521491490 | 3.659793356 | 1.138301866 |
| y | 1.401703636 | -3.380886488 | -1.979182851 |
| z | -1.307933089 | 0.003020717 | -1.304912373 |
| μ [Debye] | 6.684345066 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1316.67229187 | Eh |
| Dispersion correction | -0.01749901 | Eh |
| Final Single Point Energy | -1316.75080015 | Eh |
| Nuclear Repulsion | 1960.39055328 | Eh |
| Zero point vibrational energy | 0.18790318 | Eh |
| <S^2> | 0.766 | (expected value: 0.75) |
| Total enthalpy | -1316.54099829 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03382985 | Eh |
| Rotational entropy | 0.01634293 | Eh |
| Translational entropy | 0.02050137 | Eh |
| Final entropy | 0.07132861 | Eh |
| Final Gibbs free energy | -1316.6123269 | Eh |
Report data
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