GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-7-nebtsh-5-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501352 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C7H18N4NbONa |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.711889 |
| N1 | Na4 | 2.356109 |
| N1 | Nb5 | 1.747799 |
| C2 | O3 | 1.203570 |
| O3 | Na4 | 2.226906 |
| Na4 | Nb5 | 3.075869 |
| Na4 | N6 | 2.496657 |
| Nb5 | N7 | 2.006679 |
| Nb5 | N8 | 1.995149 |
| Nb5 | N6 | 2.091602 |
| N6 | C9 | 1.448603 |
| N6 | C20 | 1.445340 |
| N7 | C12 | 1.441832 |
| N7 | C10 | 1.442093 |
| N8 | C16 | 1.440952 |
| N8 | C11 | 1.445947 |
| C9 | H25 | 1.109431 |
| C9 | H26 | 1.103904 |
| C9 | H24 | 1.112648 |
| C10 | H28 | 1.098207 |
| C10 | H27 | 1.109041 |
| C10 | H29 | 1.108568 |
| C11 | H32 | 1.108194 |
| C11 | H31 | 1.099762 |
| C11 | H30 | 1.108200 |
| C12 | H13 | 1.104665 |
| C12 | H14 | 1.108477 |
| C12 | H15 | 1.108907 |
| C16 | H18 | 1.108351 |
| C16 | H19 | 1.108607 |
| C16 | H17 | 1.104399 |
| C20 | H21 | 1.111088 |
| C20 | H23 | 1.110015 |
| C20 | H22 | 1.101836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89365074 | Eh |
| Nuclear Repulsion | 1108.81163210 | Eh |
| Electronic Energy | -1898.70528284 | Eh |
| One Electron Energy | -3305.77901405 | Eh |
| Two Electron Energy | 1407.07373122 | Eh |
| Potential Energy | -1535.28758769 | Eh |
| Kinetic Energy | 745.39393695 | Eh |
| Virial Ratio | 2.05969959 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.03277 | 13.20502 | 0.17225 |
| y | -7.21448 | 5.37895 | -1.83553 |
| z | -7.75111 | 5.78859 | -1.96253 |
| μ [Debye] | 6.84417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89365074 | Eh |
| Dispersion correction | -0.03575124 | Eh |
| Final Single Point Energy | -789.92940198 | Eh |
| Nuclear Repulsion | 1108.8116321 | Eh |
| Zero point vibrational energy | 0.25554374 | Eh |
| Total enthalpy | -789.65193157 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03306005 | Eh |
| Rotational entropy | 0.01542699 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06886693 | Eh |
| Final Gibbs free energy | -789.7207985 | Eh |
Report data
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