GENERAL INFO
| Title: | ETN_neut_C011_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/313930 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C4H6N4O12 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.442585 |
| O1 | N2 | 1.398978 |
| N2 | O3 | 1.202089 |
| N2 | O4 | 1.187393 |
| O5 | C10 | 1.432149 |
| O5 | N6 | 1.405348 |
| N6 | O8 | 1.200036 |
| N6 | O7 | 1.184935 |
| C9 | C10 | 1.524120 |
| C9 | O11 | 1.429487 |
| C9 | H21 | 1.091193 |
| C9 | H22 | 1.086480 |
| C10 | C15 | 1.529080 |
| C10 | H25 | 1.091278 |
| O11 | N12 | 1.415292 |
| N12 | O14 | 1.196599 |
| N12 | O13 | 1.185590 |
| C15 | C16 | 1.528424 |
| C15 | H26 | 1.091732 |
| C16 | O17 | 1.428453 |
| C16 | H23 | 1.088980 |
| C16 | H24 | 1.086458 |
| O17 | N18 | 1.405301 |
| N18 | O20 | 1.198713 |
| N18 | O19 | 1.186709 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1277.91147912 | Eh |
| Nuclear Repulsion | 1860.54318907 | Eh |
| Electronic Energy | -3138.45466819 | Eh |
| One Electron Energy | -5449.30971966 | Eh |
| Two Electron Energy | 2310.85505146 | Eh |
| Potential Energy | -2551.45307374 | Eh |
| Kinetic Energy | 1273.54159462 | Eh |
| Virial Ratio | 2.00343129 | |
| Dispersion correction | -0.048842052 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.56503 | -1.71619 | 0.84885 |
| y | -2.98399 | 2.17674 | -0.80725 |
| z | 7.32093 | -5.48785 | 1.83308 |
| μ [Debye] | 5.52944 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1121.94279 | -1206.36594 | .36636 |
| yy | -0.91154 | -0.18676 | 2513.32220 |
| zz | -2609.28636 | -0.47722 | -0.35638 |
| xy | 0.80328 | 1000.79526 | -1086.54867 |
| xz | 0.79 | 0.20 | 0.56 |
| yz | -270.08432 | 274.71746 | 8 |
| 1/3 trace | 837.777393 |
| Anisotropy | 3139.859992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1277.91147912 | Eh |
| Final Single Point Energy | -1277.96310598 | |
| Nuclear Repulsion | 1860.54318907 | Eh |
| Zero point vibrational energy | 0.16457386 | Eh |
| Dispersion correction | -0.048842052 | Eh |
| Total enthalpy | -1277.77640309 | Eh |
| Final Gibbs free energy | -1277.8410315 | Eh |
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