GENERAL INFO
| Title: | TMETN_neut_C006_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/313852 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C5H9N3O9 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.535696 |
| C1 | O6 | 1.435790 |
| C1 | H18 | 1.092560 |
| C1 | H19 | 1.087818 |
| C2 | C4 | 1.538498 |
| C2 | C3 | 1.534372 |
| C2 | C5 | 1.529447 |
| C3 | O7 | 1.435362 |
| C3 | H21 | 1.092262 |
| C3 | H20 | 1.086958 |
| C4 | O8 | 1.433586 |
| C4 | H23 | 1.091627 |
| C4 | H22 | 1.088651 |
| C5 | H26 | 1.090442 |
| C5 | H25 | 1.089809 |
| C5 | H24 | 1.089777 |
| O6 | N9 | 1.403901 |
| O7 | N10 | 1.398191 |
| O8 | N11 | 1.399795 |
| N9 | O13 | 1.198083 |
| N9 | O12 | 1.189716 |
| N10 | O15 | 1.199937 |
| N10 | O14 | 1.190390 |
| N11 | O17 | 1.200426 |
| N11 | O16 | 1.189851 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1037.43018193 | Eh |
| Nuclear Repulsion | 1383.41703176 | Eh |
| Electronic Energy | -2420.84721369 | Eh |
| One Electron Energy | -4167.20116852 | Eh |
| Two Electron Energy | 1746.35395484 | Eh |
| Potential Energy | -2071.12872933 | Eh |
| Kinetic Energy | 1033.69854741 | Eh |
| Virial Ratio | 2.00360998 | |
| Dispersion correction | -0.047313837 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.52877 | -3.69841 | 1.83036 |
| y | 3.86349 | -3.10419 | 0.75930 |
| z | 1.88907 | -1.57153 | 0.31754 |
| μ [Debye] | 5.10109 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 344.91354 | -412.82823 | .02453 |
| yy | -0.93365 | .35735 | 2246.15661 |
| zz | -2334.04903 | -0.08240 | 0.35435 |
| xy | 0.93147 | 1526.78908 | -1607.09127 |
| xz | 0.99 | 0.05 | 0.06 |
| yz | 119.32608 | -118.50800 | 6 |
| 1/3 trace | 748.845163 |
| Anisotropy | 3576.688926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1037.43018193 | Eh |
| Final Single Point Energy | -1037.47991207 | |
| Nuclear Repulsion | 1383.41703176 | Eh |
| Zero point vibrational energy | 0.18552798 | Eh |
| Dispersion correction | -0.047313837 | Eh |
| Total enthalpy | -1037.27474835 | Eh |
| Final Gibbs free energy | -1037.33532761 | Eh |
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