GENERAL INFO
| Title: | /high-field_APCI Tetryl_deprotonate_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495033 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C7H4N5O8 |
| 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 | N10 | 1.268533 |
| O2 | N11 | 1.209899 |
| O3 | N10 | 1.434208 |
| O3 | C20 | 1.395711 |
| O4 | N11 | 1.212070 |
| O5 | N12 | 1.207992 |
| O6 | N12 | 1.213591 |
| O7 | N13 | 1.211704 |
| O8 | N13 | 1.213949 |
| N9 | C20 | 1.451742 |
| N9 | C14 | 1.411845 |
| N9 | N12 | 1.389905 |
| N10 | C15 | 1.315543 |
| N11 | C16 | 1.474102 |
| N13 | C17 | 1.477281 |
| C14 | C15 | 1.443221 |
| C14 | C16 | 1.382758 |
| C15 | C18 | 1.431125 |
| C16 | C19 | 1.380833 |
| C17 | C18 | 1.361596 |
| C17 | C19 | 1.397501 |
| C18 | H21 | 1.077412 |
| C19 | H22 | 1.075050 |
| C20 | H23 | 1.082739 |
| C20 | H24 | 1.091975 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1144.46255888830456 | Eh |
| Nuclear Repulsion | 1663.67517722094567 | Eh |
| Electronic Energy | -2808.13773954252065 | Eh |
| One Electron Energy | -4891.01972599599776 | Eh |
| Two Electron Energy | 2082.88198645347711 | Eh |
| Potential Energy | -2284.95868814625192 | Eh |
| Kinetic Energy | 1140.49612925794736 | Eh |
| Virial Ratio | 2.00347781069011 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.761204696 | -0.162716290 | 0.598488406 |
| y | -2.841397337 | 3.594571512 | 0.753174175 |
| z | -2.534151051 | 1.623206246 | -0.910944805 |
| μ [Debye] | 3.367551562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1144.46255889 | Eh |
| Dispersion correction | -0.01182694 | Eh |
| Final Single Point Energy | -1144.48112418 | Eh |
| Nuclear Repulsion | 1663.67517722 | Eh |
| Zero point vibrational energy | 0.14556147 | Eh |
| Total enthalpy | -1144.31871587 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02314414 | Eh |
| Rotational entropy | 0.01597038 | Eh |
| Translational entropy | 0.02036016 | Eh |
| Final entropy | 0.05947469 | Eh |
| Final Gibbs free energy | -1144.37819056 | Eh |
Report data
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