GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/I_EIP_TS_H_freq reaction-7-ieip-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472592 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C7H18N4NbONa |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.712456 |
| N1 | Na4 | 2.356097 |
| N1 | Nb5 | 1.747663 |
| C2 | O3 | 1.203547 |
| O3 | Na4 | 2.226700 |
| Na4 | Nb5 | 3.075529 |
| Na4 | N6 | 2.497216 |
| Nb5 | N7 | 2.006724 |
| Nb5 | N8 | 1.995177 |
| Nb5 | N6 | 2.091482 |
| N6 | C9 | 1.448575 |
| N6 | C20 | 1.445309 |
| N7 | C12 | 1.441818 |
| N7 | C10 | 1.442090 |
| N8 | C16 | 1.440949 |
| N8 | C11 | 1.445911 |
| C9 | H25 | 1.109423 |
| C9 | H26 | 1.103892 |
| C9 | H24 | 1.112684 |
| C10 | H28 | 1.098207 |
| C10 | H27 | 1.109050 |
| C10 | H29 | 1.108568 |
| C11 | H32 | 1.108202 |
| C11 | H31 | 1.099734 |
| C11 | H30 | 1.108205 |
| C12 | H13 | 1.104666 |
| C12 | H14 | 1.108475 |
| C12 | H15 | 1.108915 |
| C16 | H18 | 1.108357 |
| C16 | H19 | 1.108610 |
| C16 | H17 | 1.104415 |
| C20 | H21 | 1.111068 |
| C20 | H23 | 1.110030 |
| C20 | H22 | 1.101839 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -789.89366320 | Eh |
| Nuclear Repulsion | 1108.74257615 | Eh |
| Electronic Energy | -1898.63623935 | Eh |
| One Electron Energy | -3305.64019373 | Eh |
| Two Electron Energy | 1407.00395438 | Eh |
| Potential Energy | -1535.28765838 | Eh |
| Kinetic Energy | 745.39399518 | Eh |
| Virial Ratio | 2.05969953 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.02337 | 13.18366 | 0.16029 |
| y | -7.22906 | 5.39162 | -1.83744 |
| z | -7.66509 | 5.70254 | -1.96255 |
| μ [Debye] | 6.84564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -789.8936632 | Eh |
| Dispersion correction | -0.03574419 | Eh |
| Final Single Point Energy | -789.92940738 | Eh |
| Nuclear Repulsion | 1108.74257615 | Eh |
| Zero point vibrational energy | 0.25554035 | Eh |
| Total enthalpy | -789.65193763 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03306883 | Eh |
| Rotational entropy | 0.01542727 | Eh |
| Translational entropy | 0.02037988 | Eh |
| Final entropy | 0.06887599 | Eh |
| Final Gibbs free energy | -789.72081361 | Eh |
Report data
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