GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-7-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472622 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.712008 |
| N1 | Na4 | 2.356109 |
| N1 | Nb5 | 1.747751 |
| C2 | O3 | 1.203594 |
| O3 | Na4 | 2.226782 |
| Na4 | Nb5 | 3.075617 |
| Na4 | N6 | 2.496625 |
| Nb5 | N7 | 2.006703 |
| Nb5 | N8 | 1.995181 |
| Nb5 | N6 | 2.091587 |
| N6 | C9 | 1.448596 |
| N6 | C20 | 1.445329 |
| N7 | C12 | 1.441829 |
| N7 | C10 | 1.442095 |
| N8 | C16 | 1.440955 |
| N8 | C11 | 1.445935 |
| C9 | H25 | 1.109425 |
| C9 | H26 | 1.103901 |
| C9 | H24 | 1.112664 |
| C10 | H28 | 1.098208 |
| C10 | H27 | 1.109046 |
| C10 | H29 | 1.108568 |
| C11 | H32 | 1.108195 |
| C11 | H31 | 1.099744 |
| C11 | H30 | 1.108205 |
| C12 | H13 | 1.104665 |
| C12 | H14 | 1.108475 |
| C12 | H15 | 1.108911 |
| C16 | H18 | 1.108352 |
| C16 | H19 | 1.108611 |
| C16 | H17 | 1.104410 |
| C20 | H21 | 1.111077 |
| C20 | H23 | 1.110019 |
| C20 | H22 | 1.101837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.88850493 | Eh |
| Nuclear Repulsion | 1090.57447980 | Eh |
| Electronic Energy | -1880.46298473 | Eh |
| One Electron Energy | -3269.75303270 | Eh |
| Two Electron Energy | 1389.29004797 | Eh |
| Potential Energy | -1535.27350552 | Eh |
| Kinetic Energy | 745.38500058 | Eh |
| Virial Ratio | 2.05970539 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.01729 | 13.18473 | 0.16745 |
| y | -7.24120 | 5.40469 | -1.83650 |
| z | -7.68737 | 5.72548 | -1.96190 |
| μ [Debye] | 6.84392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.88850493 | Eh |
| Dispersion correction | -0.03574653 | Eh |
| Final Single Point Energy | -789.92940433 | Eh |
| Nuclear Repulsion | 1090.5744798 | Eh |
| Zero point vibrational energy | 0.25494925 | Eh |
| Total enthalpy | -789.64691812 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03251422 | Eh |
| Rotational entropy | 0.01549008 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06838418 | Eh |
| Final Gibbs free energy | -789.7153023 | Eh |
Report data
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