GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-7-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472664 |
| 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 | 1.712243 |
| N1 | Na4 | 2.357724 |
| N1 | Nb5 | 1.747554 |
| C2 | O3 | 1.203553 |
| O3 | Na4 | 2.227999 |
| Na4 | Nb5 | 3.075277 |
| Na4 | N6 | 2.500930 |
| Nb5 | N7 | 2.008055 |
| Nb5 | N8 | 1.994603 |
| Nb5 | N6 | 2.090522 |
| N6 | C9 | 1.448610 |
| N6 | C20 | 1.445317 |
| N7 | C12 | 1.442046 |
| N7 | C10 | 1.442262 |
| N8 | C16 | 1.440985 |
| N8 | C11 | 1.446272 |
| C9 | H25 | 1.109334 |
| C9 | H26 | 1.103729 |
| C9 | H24 | 1.112783 |
| C10 | H28 | 1.098022 |
| C10 | H27 | 1.109104 |
| C10 | H29 | 1.108825 |
| C11 | H32 | 1.107900 |
| C11 | H31 | 1.099844 |
| C11 | H30 | 1.107958 |
| C12 | H13 | 1.104274 |
| C12 | H14 | 1.108416 |
| C12 | H15 | 1.109063 |
| C16 | H18 | 1.108407 |
| C16 | H19 | 1.108499 |
| C16 | H17 | 1.104674 |
| C20 | H21 | 1.110966 |
| C20 | H23 | 1.110066 |
| C20 | H22 | 1.101692 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89363703 | Eh |
| Nuclear Repulsion | 1108.76522278 | Eh |
| Electronic Energy | -1898.65885981 | Eh |
| One Electron Energy | -3305.68464314 | Eh |
| Two Electron Energy | 1407.02578333 | Eh |
| Potential Energy | -1535.28556037 | Eh |
| Kinetic Energy | 745.39192334 | Eh |
| Virial Ratio | 2.05970244 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.91525 | 13.09606 | 0.18081 |
| y | -7.15940 | 5.33434 | -1.82507 |
| z | -7.66855 | 5.69869 | -1.96986 |
| μ [Debye] | 6.84112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89363703 | Eh |
| Dispersion correction | -0.03574297 | Eh |
| Final Single Point Energy | -789.92937999 | Eh |
| Nuclear Repulsion | 1108.76522278 | Eh |
| Zero point vibrational energy | 0.25553241 | Eh |
| Total enthalpy | -789.65191066 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03308266 | Eh |
| Rotational entropy | 0.01542694 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06888949 | Eh |
| Final Gibbs free energy | -789.72080015 | Eh |
Report data
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