GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-7-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472802 |
| 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 | 1.712464 |
| N1 | Na4 | 2.355890 |
| N1 | Nb5 | 1.747717 |
| C2 | O3 | 1.203508 |
| O3 | Na4 | 2.226817 |
| Na4 | Nb5 | 3.075606 |
| Na4 | N6 | 2.496828 |
| Nb5 | N7 | 2.006711 |
| Nb5 | N8 | 1.995207 |
| Nb5 | N6 | 2.091576 |
| N6 | C9 | 1.448585 |
| N6 | C20 | 1.445328 |
| N7 | C12 | 1.441829 |
| N7 | C10 | 1.442098 |
| N8 | C16 | 1.440953 |
| N8 | C11 | 1.445925 |
| C9 | H25 | 1.109429 |
| C9 | H26 | 1.103901 |
| C9 | H24 | 1.112662 |
| C10 | H28 | 1.098206 |
| C10 | H27 | 1.109044 |
| C10 | H29 | 1.108570 |
| C11 | H32 | 1.108197 |
| C11 | H31 | 1.099741 |
| C11 | H30 | 1.108206 |
| C12 | H13 | 1.104660 |
| C12 | H14 | 1.108477 |
| C12 | H15 | 1.108910 |
| C16 | H18 | 1.108353 |
| C16 | H19 | 1.108613 |
| C16 | H17 | 1.104410 |
| C20 | H21 | 1.111082 |
| C20 | H23 | 1.110021 |
| C20 | H22 | 1.101837 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.88306089 | Eh |
| Nuclear Repulsion | 1088.82855300 | Eh |
| Electronic Energy | -1878.71161389 | Eh |
| One Electron Energy | -3266.14707129 | Eh |
| Two Electron Energy | 1387.43545740 | Eh |
| Potential Energy | -1535.19572060 | Eh |
| Kinetic Energy | 745.31265971 | Eh |
| Virial Ratio | 2.05980094 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.01404 | 13.18548 | 0.17144 |
| y | -7.23019 | 5.39414 | -1.83605 |
| z | -7.72857 | 5.76688 | -1.96169 |
| μ [Debye] | 6.84340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.88306089 | Eh |
| Dispersion correction | -0.0357481 | Eh |
| Final Single Point Energy | -789.92940344 | Eh |
| Nuclear Repulsion | 1088.828553 | Eh |
| Zero point vibrational energy | 0.25484312 | Eh |
| Total enthalpy | -789.6415147 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03303038 | Eh |
| Rotational entropy | 0.01549852 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06890878 | Eh |
| Final Gibbs free energy | -789.71042348 | Eh |
Report data
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