GENERAL INFO
| Title: | /high-field_APCI ETN_radical-anion_C100 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495052 |
| 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 | N13 | 1.366104 |
| O1 | C17 | 1.457518 |
| O2 | N14 | 1.384016 |
| O2 | C18 | 1.448283 |
| O3 | C19 | 1.350469 |
| O4 | C20 | 1.440668 |
| O4 | N16 | 1.369589 |
| O5 | N13 | 1.197293 |
| O6 | N14 | 1.195375 |
| O7 | N13 | 1.199544 |
| O8 | N14 | 1.193767 |
| O9 | N15 | 1.198096 |
| O10 | N16 | 1.199565 |
| O11 | N15 | 1.217190 |
| O12 | N16 | 1.194827 |
| C17 | C19 | 1.541501 |
| C17 | H21 | 1.087412 |
| C17 | C18 | 1.514837 |
| C18 | H22 | 1.088735 |
| C18 | C20 | 1.511147 |
| C19 | H24 | 1.108381 |
| C19 | H23 | 1.108327 |
| C20 | H26 | 1.089170 |
| C20 | H25 | 1.088266 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1277.36641233834052 | Eh |
| Nuclear Repulsion | 1763.59527677414667 | Eh |
| Electronic Energy | -3040.96168893139247 | Eh |
| One Electron Energy | -5278.75002975591269 | Eh |
| Two Electron Energy | 2237.78834082452022 | Eh |
| Potential Energy | -2550.57775128683761 | Eh |
| Kinetic Energy | 1273.21133894849709 | Eh |
| Virial Ratio | 2.00326345930384 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.628853783 | -6.700467213 | -1.071613431 |
| y | 1.176984284 | 0.325424861 | 1.502409145 |
| z | -0.467446220 | 1.747013489 | 1.279567269 |
| μ [Debye] | 5.707953057 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1277.36641234 | Eh |
| Dispersion correction | -0.01313799 | Eh |
| Final Single Point Energy | -1277.43858617 | Eh |
| Nuclear Repulsion | 1763.59527677 | Eh |
| Zero point vibrational energy | 0.15865329 | Eh |
| <S^2> | 0.765 | (expected value: 0.75) |
| Total enthalpy | -1277.25897799 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03266376 | Eh |
| Rotational entropy | 0.0162814 | Eh |
| Translational entropy | 0.02043709 | Eh |
| Final entropy | 0.0700367 | Eh |
| Final Gibbs free energy | -1277.32901469 | Eh |
Report data
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