GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-7-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492614 |
| 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 | 1.711952 |
| N1 | Na4 | 2.355805 |
| N1 | Nb5 | 1.747811 |
| C2 | O3 | 1.203539 |
| O3 | Na4 | 2.227006 |
| Na4 | Nb5 | 3.075891 |
| Na4 | N6 | 2.497199 |
| Nb5 | N7 | 2.006686 |
| Nb5 | N8 | 1.995148 |
| Nb5 | N6 | 2.091558 |
| N6 | C9 | 1.448589 |
| N6 | C20 | 1.445333 |
| N7 | C12 | 1.441832 |
| N7 | C10 | 1.442089 |
| N8 | C16 | 1.440952 |
| N8 | C11 | 1.445946 |
| C9 | H25 | 1.109432 |
| C9 | H26 | 1.103905 |
| C9 | H24 | 1.112650 |
| C10 | H28 | 1.098208 |
| C10 | H27 | 1.109042 |
| C10 | H29 | 1.108567 |
| C11 | H32 | 1.108195 |
| C11 | H31 | 1.099764 |
| C11 | H30 | 1.108200 |
| C12 | H13 | 1.104666 |
| C12 | H14 | 1.108477 |
| C12 | H15 | 1.108908 |
| C16 | H18 | 1.108351 |
| C16 | H19 | 1.108608 |
| C16 | H17 | 1.104400 |
| C20 | H21 | 1.111090 |
| C20 | H23 | 1.110015 |
| C20 | H22 | 1.101835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89365123 | Eh |
| Nuclear Repulsion | 1108.80246749 | Eh |
| Electronic Energy | -1898.69611872 | Eh |
| One Electron Energy | -3305.76092281 | Eh |
| Two Electron Energy | 1407.06480409 | Eh |
| Potential Energy | -1535.28760437 | Eh |
| Kinetic Energy | 745.39395314 | Eh |
| Virial Ratio | 2.05969957 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.02427 | 13.19779 | 0.17352 |
| y | -7.21201 | 5.37585 | -1.83616 |
| z | -7.75092 | 5.78967 | -1.96126 |
| μ [Debye] | 6.84311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89365123 | Eh |
| Dispersion correction | -0.03575062 | Eh |
| Final Single Point Energy | -789.92940185 | Eh |
| Nuclear Repulsion | 1108.80246749 | Eh |
| Zero point vibrational energy | 0.25554317 | Eh |
| Total enthalpy | -789.65193153 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03306114 | Eh |
| Rotational entropy | 0.01542702 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06886804 | Eh |
| Final Gibbs free energy | -789.72079957 | Eh |
Report data
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