GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-7-minim_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472387 |
| 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 | Na4 | 2.336187 |
| N1 | Nb5 | 1.854497 |
| N1 | C2 | 1.318083 |
| C2 | O3 | 1.244802 |
| C2 | Na4 | 2.535386 |
| O3 | Na4 | 2.201450 |
| Nb5 | N7 | 1.989191 |
| Nb5 | N6 | 1.994971 |
| Nb5 | N8 | 1.988083 |
| N6 | C9 | 1.443281 |
| N6 | C20 | 1.438925 |
| N7 | C10 | 1.440551 |
| N7 | C12 | 1.442711 |
| N8 | C11 | 1.443337 |
| N8 | C16 | 1.441081 |
| C9 | H26 | 1.101008 |
| C9 | H24 | 1.108588 |
| C9 | H25 | 1.108371 |
| C10 | H29 | 1.108703 |
| C10 | H27 | 1.107950 |
| C10 | H28 | 1.099148 |
| C11 | H31 | 1.101117 |
| C11 | H32 | 1.108110 |
| C11 | H30 | 1.108327 |
| C12 | H14 | 1.107935 |
| C12 | H13 | 1.106011 |
| C12 | H15 | 1.107836 |
| C16 | H17 | 1.104737 |
| C16 | H18 | 1.108751 |
| C16 | H19 | 1.108822 |
| C20 | H23 | 1.108578 |
| C20 | H21 | 1.109096 |
| C20 | H22 | 1.101133 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89579121 | Eh |
| Nuclear Repulsion | 1114.08179825 | Eh |
| Electronic Energy | -1903.97758946 | Eh |
| One Electron Energy | -3315.93832183 | Eh |
| Two Electron Energy | 1411.96073237 | Eh |
| Potential Energy | -1535.22520189 | Eh |
| Kinetic Energy | 745.32941068 | Eh |
| Virial Ratio | 2.05979421 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.61461 | 4.62539 | 1.01078 |
| y | 2.29889 | -4.00487 | -1.70599 |
| z | -4.16541 | 2.25359 | -1.91182 |
| μ [Debye] | 7.00132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.89579121 | Eh |
| Dispersion correction | -0.03486542 | Eh |
| Final Single Point Energy | -789.93391208 | Eh |
| Nuclear Repulsion | 1114.08179825 | Eh |
| Zero point vibrational energy | 0.25693391 | Eh |
| Total enthalpy | -789.65463645 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03404853 | Eh |
| Rotational entropy | 0.01548896 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06991738 | Eh |
| Final Gibbs free energy | -789.72455383 | Eh |
Report data
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