GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-7-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472511 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.712430 |
| N1 | Na4 | 2.356130 |
| N1 | Nb5 | 1.747654 |
| C2 | O3 | 1.203547 |
| O3 | Na4 | 2.226778 |
| Na4 | Nb5 | 3.075644 |
| Na4 | N6 | 2.497343 |
| Nb5 | N7 | 2.006731 |
| Nb5 | N8 | 1.995193 |
| Nb5 | N6 | 2.091512 |
| N6 | C9 | 1.448573 |
| N6 | C20 | 1.445312 |
| N7 | C12 | 1.441819 |
| N7 | C10 | 1.442093 |
| N8 | C16 | 1.440940 |
| N8 | C11 | 1.445923 |
| C9 | H25 | 1.109424 |
| C9 | H26 | 1.103896 |
| C9 | H24 | 1.112681 |
| C10 | H28 | 1.098206 |
| C10 | H27 | 1.109050 |
| C10 | H29 | 1.108568 |
| C11 | H32 | 1.108201 |
| C11 | H31 | 1.099732 |
| C11 | H30 | 1.108206 |
| C12 | H13 | 1.104664 |
| C12 | H14 | 1.108477 |
| C12 | H15 | 1.108914 |
| C16 | H18 | 1.108358 |
| C16 | H19 | 1.108610 |
| C16 | H17 | 1.104411 |
| C20 | H21 | 1.111069 |
| C20 | H23 | 1.110026 |
| C20 | H22 | 1.101841 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89416115 | Eh |
| Nuclear Repulsion | 1105.35492987 | Eh |
| Electronic Energy | -1895.24909102 | Eh |
| One Electron Energy | -3298.57557750 | Eh |
| Two Electron Energy | 1403.32648649 | Eh |
| Potential Energy | -1535.15687848 | Eh |
| Kinetic Energy | 745.26271733 | Eh |
| Virial Ratio | 2.05988686 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.00164 | 13.16453 | 0.16289 |
| y | -7.25367 | 5.41247 | -1.84120 |
| z | -7.64910 | 5.69018 | -1.95892 |
| μ [Debye] | 6.84585 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89416115 | Eh |
| Dispersion correction | -0.03574286 | Eh |
| Final Single Point Energy | -789.9294079 | Eh |
| Nuclear Repulsion | 1105.35492987 | Eh |
| Zero point vibrational energy | 0.25536161 | Eh |
| Total enthalpy | -789.65243684 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03283719 | Eh |
| Rotational entropy | 0.01543807 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06865515 | Eh |
| Final Gibbs free energy | -789.72109199 | Eh |
Report data
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