GENERAL INFO
| Title: | NG_NO3_C01_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/313880 |
| 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 | 1.450817 |
| O1 | N10 | 1.379311 |
| O2 | C14 | 1.446555 |
| O2 | N11 | 1.376089 |
| O3 | C15 | 1.446516 |
| O3 | N12 | 1.381498 |
| O4 | N10 | 1.201068 |
| O5 | N10 | 1.195712 |
| O6 | N11 | 1.204347 |
| O7 | N12 | 1.201265 |
| O8 | N11 | 1.196464 |
| O9 | N12 | 1.197468 |
| C13 | C15 | 1.521812 |
| C13 | C14 | 1.517472 |
| C13 | H16 | 1.087467 |
| C14 | H17 | 1.091881 |
| C14 | H18 | 1.085667 |
| C15 | H20 | 1.089542 |
| C15 | H19 | 1.084824 |
| O21 | N24 | 1.230345 |
| O22 | N24 | 1.255667 |
| O23 | N24 | 1.258842 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1239.30520286 | Eh |
| Nuclear Repulsion | 1644.58237699 | Eh |
| Electronic Energy | -2883.88757986 | Eh |
| One Electron Energy | -4988.17216683 | Eh |
| Two Electron Energy | 2104.28458698 | Eh |
| Potential Energy | -2474.47918683 | Eh |
| Kinetic Energy | 1235.17398397 | Eh |
| Virial Ratio | 2.00334465 | |
| Dispersion correction | -0.041130856 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.03190 | 0.35431 | 0.32241 |
| y | 0.09991 | -0.93748 | -0.83757 |
| z | 4.79247 | -7.31836 | -2.52589 |
| μ [Debye] | 6.81353 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1109.89077 | -1198.14367 | -0.07606 |
| yy | .19388 | .97807 | 1252.06732 |
| zz | -1347.14607 | -0.41946 | 0.88367 |
| xy | -0.20779 | 2528.62489 | -2665.77991 |
| xz | 0.90 | 0.42 | -0.01 |
| yz | 164.50183 | -160.56876 | 4 |
| 1/3 trace | 417.624977 |
| Anisotropy | 4783.916579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1239.30520286 | Eh |
| Final Single Point Energy | -1239.34688405 | |
| Nuclear Repulsion | 1644.58237699 | Eh |
| Zero point vibrational energy | 0.14431414 | Eh |
| Dispersion correction | -0.041130856 | Eh |
| Total enthalpy | -1239.18307668 | Eh |
| Final Gibbs free energy | -1239.24886744 | Eh |
Report data
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