GENERAL INFO
| Title: | /high-field_APCI PETN_radical-anion_C101 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495042 |
| 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 | 1.447722 |
| O1 | N13 | 1.368585 |
| O2 | C19 | 1.344142 |
| O3 | N15 | 1.363738 |
| O3 | C20 | 1.439312 |
| O4 | N16 | 1.364413 |
| O4 | C21 | 1.446205 |
| O5 | N13 | 1.195561 |
| O6 | N14 | 1.200377 |
| O7 | N15 | 1.195308 |
| O8 | N16 | 1.197227 |
| O9 | N13 | 1.200364 |
| O10 | N14 | 1.217024 |
| O11 | N15 | 1.202071 |
| O12 | N16 | 1.199772 |
| C17 | C20 | 1.535465 |
| C17 | C18 | 1.520584 |
| C17 | C21 | 1.525013 |
| C17 | C19 | 1.565851 |
| C18 | H23 | 1.090487 |
| C18 | H22 | 1.087997 |
| C19 | H25 | 1.110044 |
| C19 | H24 | 1.108855 |
| C20 | H26 | 1.091641 |
| C20 | H27 | 1.089144 |
| C21 | H29 | 1.088439 |
| C21 | H28 | 1.089321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1316.67091940896125 | Eh |
| Nuclear Repulsion | 1928.83165955689560 | Eh |
| Electronic Energy | -3245.50258262058469 | Eh |
| One Electron Energy | -5662.02958716601461 | Eh |
| Two Electron Energy | 2416.52700454542992 | Eh |
| Potential Energy | -2628.98923806534185 | Eh |
| Kinetic Energy | 1312.31831865638060 | Eh |
| Virial Ratio | 2.00331672635420 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.555784236 | 3.203440746 | 1.647656510 |
| y | -4.375788315 | 5.102152292 | 0.726363976 |
| z | 2.267861668 | 0.224097112 | 2.491958779 |
| μ [Debye] | 7.814627702 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1316.67091941 | Eh |
| Dispersion correction | -0.01515562 | Eh |
| Final Single Point Energy | -1316.7514807 | Eh |
| Nuclear Repulsion | 1928.83165956 | Eh |
| Zero point vibrational energy | 0.18778603 | Eh |
| <S^2> | 0.766 | (expected value: 0.75) |
| Total enthalpy | -1316.54149673 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03461363 | Eh |
| Rotational entropy | 0.01647078 | Eh |
| Translational entropy | 0.02050137 | Eh |
| Final entropy | 0.07224024 | Eh |
| Final Gibbs free energy | -1316.61373697 | Eh |
Report data
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