GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_freq reaction-7-nebts-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472472 |
| 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 | 1.712525 |
| N1 | Na4 | 2.348401 |
| N1 | Nb5 | 1.748042 |
| C2 | O3 | 1.203426 |
| O3 | Na4 | 2.229485 |
| Na4 | Nb5 | 3.074230 |
| Na4 | N6 | 2.507153 |
| Nb5 | N7 | 2.006619 |
| Nb5 | N8 | 1.995015 |
| Nb5 | N6 | 2.089537 |
| N6 | C9 | 1.448121 |
| N6 | C20 | 1.445051 |
| N7 | C12 | 1.441801 |
| N7 | C10 | 1.442040 |
| N8 | C16 | 1.440885 |
| N8 | C11 | 1.445799 |
| C9 | H25 | 1.109401 |
| C9 | H26 | 1.103821 |
| C9 | H24 | 1.112898 |
| C10 | H28 | 1.098210 |
| C10 | H27 | 1.109029 |
| C10 | H29 | 1.108580 |
| C11 | H32 | 1.108215 |
| C11 | H31 | 1.099784 |
| C11 | H30 | 1.108208 |
| C12 | H13 | 1.104699 |
| C12 | H14 | 1.108480 |
| C12 | H15 | 1.108896 |
| C16 | H18 | 1.108370 |
| C16 | H19 | 1.108617 |
| C16 | H17 | 1.104466 |
| C20 | H21 | 1.110972 |
| C20 | H23 | 1.110088 |
| C20 | H22 | 1.101847 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89366157 | Eh |
| Nuclear Repulsion | 1108.70985800 | Eh |
| Electronic Energy | -1898.60351958 | Eh |
| One Electron Energy | -3305.57509103 | Eh |
| Two Electron Energy | 1406.97157146 | Eh |
| Potential Energy | -1535.28795235 | Eh |
| Kinetic Energy | 745.39429077 | Eh |
| Virial Ratio | 2.05969910 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.93625 | 13.10638 | 0.17012 |
| y | -7.08209 | 5.23864 | -1.84345 |
| z | -7.58953 | 5.63547 | -1.95406 |
| μ [Debye] | 6.84192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89366157 | Eh |
| Dispersion correction | -0.03572964 | Eh |
| Final Single Point Energy | -789.92939121 | Eh |
| Nuclear Repulsion | 1108.709858 | Eh |
| Zero point vibrational energy | 0.2555334 | Eh |
| Total enthalpy | -789.65192204 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0330816 | Eh |
| Rotational entropy | 0.01542733 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06888881 | Eh |
| Final Gibbs free energy | -789.72081085 | Eh |
Report data
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