GENERAL INFO
| Title: | TMETN_NO3_C002_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/313849 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C5H9N4O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.534148 |
| C1 | O6 | 1.450772 |
| C1 | H18 | 1.090506 |
| C1 | H19 | 1.086755 |
| C2 | C3 | 1.534483 |
| C2 | C5 | 1.533204 |
| C2 | C4 | 1.531427 |
| C3 | O7 | 1.459277 |
| C3 | H21 | 1.090102 |
| C3 | H20 | 1.086245 |
| C4 | O8 | 1.449252 |
| C4 | H22 | 1.089281 |
| C4 | H23 | 1.085603 |
| C5 | H24 | 1.091692 |
| C5 | H26 | 1.090991 |
| C5 | H25 | 1.090972 |
| O6 | N9 | 1.374195 |
| O7 | N10 | 1.371242 |
| O8 | N11 | 1.381583 |
| N9 | O13 | 1.204592 |
| N9 | O12 | 1.196449 |
| N10 | O15 | 1.205034 |
| N10 | O14 | 1.198670 |
| N11 | O17 | 1.201459 |
| N11 | O16 | 1.196138 |
| N27 | O28 | 1.259901 |
| N27 | O29 | 1.253022 |
| N27 | O30 | 1.231783 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1317.99620619 | Eh |
| Nuclear Repulsion | 1923.20381611 | Eh |
| Electronic Energy | -3241.20002230 | Eh |
| One Electron Energy | -5649.63069290 | Eh |
| Two Electron Energy | 2408.43067060 | Eh |
| Potential Energy | -2631.45363758 | Eh |
| Kinetic Energy | 1313.45743139 | Eh |
| Virial Ratio | 2.00345559 | |
| Dispersion correction | -0.055256751 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.48019 | 4.99317 | 1.51298 |
| y | -2.27567 | 0.26931 | -2.00636 |
| z | -2.72420 | 5.78615 | 3.06194 |
| μ [Debye] | 10.06824 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1373.79700 | -1484.53123 | .30637 |
| yy | -0.32669 | .89410 | 1685.31954 |
| zz | -1796.23127 | -0.65923 | 0.60476 |
| xy | 0.44686 | 3295.61348 | -3441.16412 |
| xz | 0.68 | 0.72 | 0.03 |
| yz | -403.67323 | 411.66985 | 6 |
| 1/3 trace | 562.07689 |
| Anisotropy | 6193.844217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1317.99620619 | Eh |
| Final Single Point Energy | -1318.05146294 | |
| Nuclear Repulsion | 1923.20381611 | Eh |
| Zero point vibrational energy | 0.20144914 | Eh |
| Dispersion correction | -0.055256751 | Eh |
| Total enthalpy | -1317.82764019 | Eh |
| Final Gibbs free energy | -1317.89973276 | Eh |
Report data
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