GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-7-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492667 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C7H18N4NbONa |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.711986 |
| N1 | Na4 | 2.355741 |
| N1 | Nb5 | 1.747835 |
| C2 | O3 | 1.203541 |
| O3 | Na4 | 2.227042 |
| Na4 | Nb5 | 3.076010 |
| Na4 | N6 | 2.497259 |
| Nb5 | N7 | 2.006682 |
| Nb5 | N8 | 1.995143 |
| Nb5 | N6 | 2.091554 |
| N6 | C9 | 1.448579 |
| N6 | C20 | 1.445330 |
| N7 | C12 | 1.441829 |
| N7 | C10 | 1.442090 |
| N8 | C16 | 1.440951 |
| N8 | C11 | 1.445945 |
| C9 | H25 | 1.109432 |
| C9 | H26 | 1.103907 |
| C9 | H24 | 1.112658 |
| C10 | H28 | 1.098207 |
| C10 | H27 | 1.109041 |
| C10 | H29 | 1.108569 |
| C11 | H32 | 1.108193 |
| C11 | H31 | 1.099765 |
| C11 | H30 | 1.108201 |
| C12 | H13 | 1.104664 |
| C12 | H14 | 1.108477 |
| C12 | H15 | 1.108909 |
| C16 | H18 | 1.108351 |
| C16 | H19 | 1.108609 |
| C16 | H17 | 1.104401 |
| C20 | H21 | 1.111087 |
| C20 | H23 | 1.110017 |
| C20 | H22 | 1.101835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89365129 | Eh |
| Nuclear Repulsion | 1108.79787531 | Eh |
| Electronic Energy | -1898.69152660 | Eh |
| One Electron Energy | -3305.75171136 | Eh |
| Two Electron Energy | 1407.06018477 | Eh |
| Potential Energy | -1535.28749359 | Eh |
| Kinetic Energy | 745.39384230 | Eh |
| Virial Ratio | 2.05969973 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.03154 | 13.20346 | 0.17192 |
| y | -7.20852 | 5.37215 | -1.83637 |
| z | -7.74594 | 5.78489 | -1.96105 |
| μ [Debye] | 6.84284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89365129 | Eh |
| Dispersion correction | -0.03574999 | Eh |
| Final Single Point Energy | -789.92940128 | Eh |
| Nuclear Repulsion | 1108.79787531 | Eh |
| Zero point vibrational energy | 0.25554282 | Eh |
| Total enthalpy | -789.65193133 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03306092 | Eh |
| Rotational entropy | 0.01542704 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06886785 | Eh |
| Final Gibbs free energy | -789.72079918 | Eh |
Report data
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