GENERAL INFO
| Title: | /high-field_APCI ETN_radical-anion_C66 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495051 |
| 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 | 1.344678 |
| O2 | C18 | 1.455624 |
| O2 | N14 | 1.373844 |
| O3 | N15 | 1.374113 |
| O3 | C19 | 1.440299 |
| O4 | C20 | 1.446088 |
| O4 | N16 | 1.365267 |
| O5 | N13 | 1.210900 |
| O6 | N14 | 1.197297 |
| O7 | N13 | 1.192387 |
| O8 | N14 | 1.197498 |
| O9 | N15 | 1.197753 |
| O10 | N16 | 1.196745 |
| O11 | N15 | 1.195765 |
| O12 | N16 | 1.200593 |
| C17 | H21 | 1.111780 |
| C17 | C19 | 1.534110 |
| C17 | C18 | 1.555796 |
| C18 | H22 | 1.086038 |
| C18 | C20 | 1.505809 |
| C19 | H24 | 1.086905 |
| C19 | H23 | 1.091694 |
| C20 | H25 | 1.089560 |
| C20 | H26 | 1.086430 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1277.35092383642905 | Eh |
| Nuclear Repulsion | 1827.67013027228154 | Eh |
| Electronic Energy | -3105.02105361718350 | Eh |
| One Electron Energy | -5408.51424471002065 | Eh |
| Two Electron Energy | 2303.49319109283715 | Eh |
| Potential Energy | -2550.55593951372202 | Eh |
| Kinetic Energy | 1273.20501567729298 | Eh |
| Virial Ratio | 2.00325627696097 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.087804117 | -1.164358826 | -1.252162943 |
| y | -2.155990927 | 1.008813069 | -1.147177858 |
| z | 1.498426774 | -2.018209833 | -0.519783058 |
| μ [Debye] | 4.514181368 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1277.35092384 | Eh |
| Dispersion correction | -0.0135009 | Eh |
| Final Single Point Energy | -1277.443471 | Eh |
| Nuclear Repulsion | 1827.67013027 | Eh |
| Zero point vibrational energy | 0.15823296 | Eh |
| <S^2> | 0.761 | (expected value: 0.75) |
| Total enthalpy | -1277.26400439 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03339539 | Eh |
| Rotational entropy | 0.01631401 | Eh |
| Translational entropy | 0.02043709 | Eh |
| Final entropy | 0.07080095 | Eh |
| Final Gibbs free energy | -1277.33480534 | Eh |
Report data
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