GENERAL INFO
| Title: | /high-field_APCI PETN_deprotonate_C16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495039 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C5H7N4O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C18 | 1.204815 |
| O2 | N14 | 1.381499 |
| O2 | C19 | 1.443196 |
| O3 | C20 | 1.437741 |
| O3 | N15 | 1.384217 |
| O4 | N16 | 1.376973 |
| O4 | C21 | 1.445757 |
| O5 | N13 | 1.256199 |
| O6 | N14 | 1.192879 |
| O7 | N15 | 1.197816 |
| O8 | N16 | 1.194553 |
| O9 | N13 | 1.236396 |
| O10 | N14 | 1.196277 |
| O11 | N15 | 1.190122 |
| O12 | N16 | 1.197071 |
| C17 | C20 | 1.535381 |
| C17 | C18 | 1.554286 |
| C17 | C19 | 1.527244 |
| C17 | C21 | 1.541826 |
| C18 | H22 | 1.098978 |
| C19 | H24 | 1.087687 |
| C19 | H23 | 1.085524 |
| C20 | H26 | 1.085878 |
| C20 | H25 | 1.089349 |
| C21 | H27 | 1.084327 |
| C21 | H28 | 1.090975 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1316.16518284918288 | Eh |
| Nuclear Repulsion | 2028.75663096806375 | Eh |
| Electronic Energy | -3344.92180741159564 | Eh |
| One Electron Energy | -5861.95366083676436 | Eh |
| Two Electron Energy | 2517.03185342516872 | Eh |
| Potential Energy | -2628.08974861648721 | Eh |
| Kinetic Energy | 1311.92456576730433 | Eh |
| Virial Ratio | 2.00323236350056 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.791963059 | -5.286373893 | 0.505589166 |
| y | -5.425456352 | 8.034182858 | 2.608726506 |
| z | 1.936880024 | -2.408063440 | -0.471183416 |
| μ [Debye] | 6.859600420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1316.16518285 | Eh |
| Dispersion correction | -0.01840854 | Eh |
| Final Single Point Energy | -1316.20147274 | Eh |
| Nuclear Repulsion | 2028.75663097 | Eh |
| Zero point vibrational energy | 0.17680997 | Eh |
| Total enthalpy | -1316.0028733 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03336525 | Eh |
| Rotational entropy | 0.01610431 | Eh |
| Translational entropy | 0.02049685 | Eh |
| Final entropy | 0.06996641 | Eh |
| Final Gibbs free energy | -1316.0728397 | Eh |
Report data
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