GENERAL INFO
| Title: | /high-field_APCI ETN_radical-anion_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495049 |
| 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 | 1.346169 |
| O2 | N14 | 1.372261 |
| O2 | C18 | 1.452098 |
| O3 | N15 | 1.376991 |
| O3 | C19 | 1.442553 |
| O4 | N16 | 1.370028 |
| O4 | C20 | 1.443052 |
| O5 | N13 | 1.195147 |
| O6 | N14 | 1.195594 |
| O7 | N13 | 1.203637 |
| O8 | N14 | 1.199668 |
| O9 | N15 | 1.197382 |
| O10 | N16 | 1.194445 |
| O11 | N15 | 1.195227 |
| O12 | N16 | 1.201944 |
| C17 | H21 | 1.111022 |
| C17 | C19 | 1.531751 |
| C17 | C18 | 1.546266 |
| C18 | H22 | 1.089100 |
| C18 | C20 | 1.513025 |
| C19 | H23 | 1.086581 |
| C19 | H24 | 1.090437 |
| C20 | H26 | 1.085677 |
| C20 | H25 | 1.088461 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1277.36437077216556 | Eh |
| Nuclear Repulsion | 1820.87540534948516 | Eh |
| Electronic Energy | -3098.23977439264263 | Eh |
| One Electron Energy | -5394.33743108587259 | Eh |
| Two Electron Energy | 2296.09765669322996 | Eh |
| Potential Energy | -2550.59332273257587 | Eh |
| Kinetic Energy | 1273.22895196041054 | Eh |
| Virial Ratio | 2.00324797736133 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.527928562 | -1.921455556 | -1.393526995 |
| y | -0.698515547 | -0.410035460 | -1.108551007 |
| z | -0.151451145 | 0.323942381 | 0.172491236 |
| μ [Debye] | 4.547301519 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1277.36437077 | Eh |
| Dispersion correction | -0.01356502 | Eh |
| Final Single Point Energy | -1277.44551027 | Eh |
| Nuclear Repulsion | 1820.87540535 | Eh |
| Zero point vibrational energy | 0.15901862 | Eh |
| <S^2> | 0.758 | (expected value: 0.75) |
| Total enthalpy | -1277.26574017 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03232505 | Eh |
| Rotational entropy | 0.01624821 | Eh |
| Translational entropy | 0.02043709 | Eh |
| Final entropy | 0.06966481 | Eh |
| Final Gibbs free energy | -1277.33540498 | Eh |
Report data
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