GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-7-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472388 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Nb5 | 1.712035 |
| N1 | Na4 | 2.276580 |
| C2 | O3 | 1.138837 |
| O3 | Na4 | 2.478053 |
| Na4 | Nb5 | 2.985151 |
| Na4 | N6 | 2.426992 |
| Nb5 | N7 | 2.024905 |
| Nb5 | N8 | 2.017319 |
| Nb5 | N6 | 2.129752 |
| N6 | C9 | 1.446258 |
| N6 | C20 | 1.444738 |
| N7 | C10 | 1.440044 |
| N7 | C12 | 1.441060 |
| N8 | C16 | 1.440550 |
| N8 | C11 | 1.440958 |
| C9 | H25 | 1.110834 |
| C9 | H26 | 1.104997 |
| C9 | H24 | 1.113559 |
| C10 | H27 | 1.110865 |
| C10 | H28 | 1.098429 |
| C10 | H29 | 1.109965 |
| C11 | H30 | 1.110025 |
| C11 | H32 | 1.109914 |
| C11 | H31 | 1.098170 |
| C12 | H13 | 1.104124 |
| C12 | H14 | 1.109696 |
| C12 | H15 | 1.110278 |
| C16 | H18 | 1.109644 |
| C16 | H19 | 1.110034 |
| C16 | H17 | 1.104606 |
| C20 | H21 | 1.112529 |
| C20 | H23 | 1.110940 |
| C20 | H22 | 1.101957 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.90022161 | Eh |
| Nuclear Repulsion | 1092.03282899 | Eh |
| Electronic Energy | -1881.93305060 | Eh |
| One Electron Energy | -3272.67881993 | Eh |
| Two Electron Energy | 1390.74576933 | Eh |
| Potential Energy | -1535.36671939 | Eh |
| Kinetic Energy | 745.46649778 | Eh |
| Virial Ratio | 2.05960526 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.73360 | 13.36004 | -0.37356 |
| y | -10.70052 | 8.59571 | -2.10482 |
| z | -5.90175 | 5.84781 | -0.05394 |
| μ [Debye] | 5.43535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.90022161 | Eh |
| Dispersion correction | -0.03530654 | Eh |
| Final Single Point Energy | -789.93776838 | Eh |
| Nuclear Repulsion | 1092.03282899 | Eh |
| Zero point vibrational energy | 0.25497722 | Eh |
| Total enthalpy | -789.65935616 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03669356 | Eh |
| Rotational entropy | 0.01553899 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.07261243 | Eh |
| Final Gibbs free energy | -789.73196859 | Eh |
Report data
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