GENERAL INFO
| Title: | /high-field_APCI PETN_radical-anion_C85 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495041 |
| 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 | 1.453770 |
| O1 | N13 | 1.374940 |
| O2 | N14 | 1.368519 |
| O2 | C19 | 1.438306 |
| O3 | C20 | 1.439745 |
| O3 | N15 | 1.376679 |
| O4 | C21 | 1.348968 |
| O5 | N13 | 1.196760 |
| O6 | N14 | 1.193908 |
| O7 | N15 | 1.200035 |
| O8 | N16 | 1.210385 |
| O9 | N13 | 1.196938 |
| O10 | N14 | 1.199958 |
| O11 | N15 | 1.191902 |
| O12 | N16 | 1.200747 |
| C17 | C20 | 1.526196 |
| C17 | C18 | 1.525184 |
| C17 | C21 | 1.569960 |
| C17 | C19 | 1.522838 |
| C18 | H22 | 1.089919 |
| C18 | H23 | 1.084299 |
| C19 | H25 | 1.092328 |
| C19 | H24 | 1.088963 |
| C20 | H26 | 1.091476 |
| C20 | H27 | 1.086993 |
| C21 | H28 | 1.113029 |
| C21 | H29 | 1.104612 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1316.66999560318527 | Eh |
| Nuclear Repulsion | 1989.94551979531093 | Eh |
| Electronic Energy | -3306.61551497173423 | Eh |
| One Electron Energy | -5785.80351979993520 | Eh |
| Two Electron Energy | 2479.18800482820097 | Eh |
| Potential Energy | -2628.98179544951745 | Eh |
| Kinetic Energy | 1312.31179984633241 | Eh |
| Virial Ratio | 2.00332100630152 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.621659495 | -2.420902824 | 3.200756670 |
| y | 5.061401208 | -5.805164991 | -0.743763783 |
| z | 6.044555633 | -6.265375179 | -0.220819545 |
| μ [Debye] | 8.371275438 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1316.6699956 | Eh |
| Dispersion correction | -0.01715028 | Eh |
| Final Single Point Energy | -1316.74869873 | Eh |
| Nuclear Repulsion | 1989.9455198 | Eh |
| Zero point vibrational energy | 0.1874012 | Eh |
| <S^2> | 0.764 | (expected value: 0.75) |
| Total enthalpy | -1316.5391795 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03459748 | Eh |
| Rotational entropy | 0.01629172 | Eh |
| Translational entropy | 0.02050137 | Eh |
| Final entropy | 0.07204503 | Eh |
| Final Gibbs free energy | -1316.61122453 | Eh |
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