GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-7-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472724 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.711778 |
| N1 | Na4 | 2.356228 |
| N1 | Nb5 | 1.747537 |
| C2 | O3 | 1.204004 |
| O3 | Na4 | 2.228858 |
| Na4 | Nb5 | 3.075658 |
| Na4 | N6 | 2.501956 |
| Nb5 | N7 | 2.007780 |
| Nb5 | N8 | 1.994383 |
| Nb5 | N6 | 2.089392 |
| N6 | C9 | 1.448376 |
| N6 | C20 | 1.445287 |
| N7 | C12 | 1.441980 |
| N7 | C10 | 1.442310 |
| N8 | C16 | 1.440901 |
| N8 | C11 | 1.445880 |
| C9 | H25 | 1.109565 |
| C9 | H26 | 1.103933 |
| C9 | H24 | 1.112773 |
| C10 | H28 | 1.098455 |
| C10 | H27 | 1.108833 |
| C10 | H29 | 1.108156 |
| C11 | H32 | 1.108274 |
| C11 | H31 | 1.099811 |
| C11 | H30 | 1.108294 |
| C12 | H13 | 1.104421 |
| C12 | H14 | 1.108272 |
| C12 | H15 | 1.109101 |
| C16 | H18 | 1.108706 |
| C16 | H19 | 1.108730 |
| C16 | H17 | 1.104254 |
| C20 | H21 | 1.111020 |
| C20 | H23 | 1.109878 |
| C20 | H22 | 1.102171 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89364840 | Eh |
| Nuclear Repulsion | 1108.75970075 | Eh |
| Electronic Energy | -1898.65334914 | Eh |
| One Electron Energy | -3305.67212351 | Eh |
| Two Electron Energy | 1407.01877436 | Eh |
| Potential Energy | -1535.28556500 | Eh |
| Kinetic Energy | 745.39191660 | Eh |
| Virial Ratio | 2.05970246 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.82952 | 13.00711 | 0.17759 |
| y | -7.15683 | 5.33205 | -1.82478 |
| z | -7.65929 | 5.68369 | -1.97560 |
| μ [Debye] | 6.85078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.8936484 | Eh |
| Dispersion correction | -0.03573973 | Eh |
| Final Single Point Energy | -789.92938813 | Eh |
| Nuclear Repulsion | 1108.75970075 | Eh |
| Zero point vibrational energy | 0.2555468 | Eh |
| Total enthalpy | -789.65192097 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0330408 | Eh |
| Rotational entropy | 0.01542707 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06884775 | Eh |
| Final Gibbs free energy | -789.72076873 | Eh |
Report data
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