GENERAL INFO
| Title: | NG_NO3_C11_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/313870 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C3H5N4O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C13 | 1.456026 |
| O1 | N10 | 1.374391 |
| O2 | C14 | 1.449347 |
| O2 | N11 | 1.383787 |
| O3 | C15 | 1.446148 |
| O3 | N12 | 1.385107 |
| O4 | N10 | 1.202342 |
| O5 | N10 | 1.197873 |
| O6 | N11 | 1.199337 |
| O7 | N12 | 1.198752 |
| O8 | N11 | 1.197555 |
| O9 | N12 | 1.196452 |
| C13 | C15 | 1.516433 |
| C13 | C14 | 1.514880 |
| C13 | H16 | 1.090154 |
| C14 | H17 | 1.086982 |
| C14 | H18 | 1.083990 |
| C15 | H19 | 1.087782 |
| C15 | H20 | 1.086324 |
| O21 | N24 | 1.258646 |
| O22 | N24 | 1.255084 |
| O23 | N24 | 1.231199 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1239.30287776 | Eh |
| Nuclear Repulsion | 1645.53173972 | Eh |
| Electronic Energy | -2884.83461748 | Eh |
| One Electron Energy | -4990.25834152 | Eh |
| Two Electron Energy | 2105.42372404 | Eh |
| Potential Energy | -2474.47392533 | Eh |
| Kinetic Energy | 1235.17104757 | Eh |
| Virial Ratio | 2.00334515 | |
| Dispersion correction | -0.041221885 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.09825 | -0.75684 | 0.34142 |
| y | 0.64114 | -0.04439 | 0.59674 |
| z | 3.65578 | -6.43044 | -2.77466 |
| μ [Debye] | 7.26589 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1135.94266 | -1222.90015 | .07130 |
| yy | -0.12412 | .98970 | 1346.54099 |
| zz | -1442.10039 | -0.44687 | 0.88311 |
| xy | 0.14294 | 2305.70050 | -2440.27935 |
| xz | 0.89 | 0.45 | -0.00 |
| yz | -251.87929 | 257.82414 | 1 |
| 1/3 trace | 449.165133 |
| Anisotropy | 4435.851793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1239.30287776 | Eh |
| Final Single Point Energy | -1239.34495089 | |
| Nuclear Repulsion | 1645.53173972 | Eh |
| Zero point vibrational energy | 0.14403993 | Eh |
| Dispersion correction | -0.041221885 | Eh |
| Total enthalpy | -1239.18088917 | Eh |
| Final Gibbs free energy | -1239.24608699 | Eh |
Report data
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