GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-25-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472742 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H15BN6Pt |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.333779 |
| C1 | H27 | 1.087139 |
| C1 | C5 | 1.398841 |
| N2 | Pt12 | 2.072064 |
| N2 | N3 | 1.340362 |
| N3 | C4 | 1.343687 |
| N3 | B6 | 1.548335 |
| C4 | H23 | 1.087315 |
| C4 | C5 | 1.387272 |
| C5 | H25 | 1.086468 |
| B6 | H21 | 1.214121 |
| B6 | N13 | 1.529626 |
| B6 | N7 | 1.546160 |
| N7 | C11 | 1.345265 |
| N7 | N8 | 1.337672 |
| N8 | C9 | 1.332346 |
| N8 | Pt12 | 2.167479 |
| C9 | H26 | 1.088497 |
| C9 | C10 | 1.400909 |
| C10 | C11 | 1.386894 |
| C10 | H24 | 1.086697 |
| C11 | H22 | 1.087393 |
| Pt12 | C30 | 2.150294 |
| Pt12 | H32 | 1.588927 |
| Pt12 | H29 | 1.554557 |
| N13 | N14 | 1.335644 |
| N13 | C17 | 1.350830 |
| N14 | C15 | 1.326707 |
| C15 | C16 | 1.408839 |
| C15 | H18 | 1.089980 |
| C16 | C17 | 1.384793 |
| C16 | H20 | 1.086857 |
| C17 | H19 | 1.088161 |
| H28 | C30 | 1.100826 |
| C30 | H32 | 1.401042 |
| C30 | H33 | 1.098725 |
| C30 | H31 | 1.097536 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46987052 | Eh |
| Nuclear Repulsion | 1553.57528027 | Eh |
| Electronic Energy | -2415.04515079 | Eh |
| One Electron Energy | -4303.24190943 | Eh |
| Two Electron Energy | 1888.19675864 | Eh |
| Potential Energy | -1636.68275908 | Eh |
| Kinetic Energy | 775.21288856 | Eh |
| Virial Ratio | 2.11126877 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.62720 | -160.70136 | -0.07416 |
| y | -51.59345 | 51.32785 | -0.26560 |
| z | 57.96988 | -57.46239 | 0.50749 |
| μ [Debye] | 1.46807 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46987052 | Eh |
| Dispersion correction | -0.04257058 | Eh |
| Final Single Point Energy | -861.51244111 | Eh |
| Nuclear Repulsion | 1553.57528027 | Eh |
| Zero point vibrational energy | 0.25658839 | Eh |
| Total enthalpy | -861.23840514 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02417705 | Eh |
| Rotational entropy | 0.01591763 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.06101573 | Eh |
| Final Gibbs free energy | -861.29942087 | Eh |
Report data
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