GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-25-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472712 |
| 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 | 1.333864 |
| C1 | H27 | 1.087215 |
| C1 | C5 | 1.398793 |
| N2 | Pt12 | 2.071724 |
| N2 | N3 | 1.340347 |
| N3 | C4 | 1.343898 |
| N3 | B6 | 1.548326 |
| C4 | H23 | 1.087286 |
| C4 | C5 | 1.387302 |
| C5 | H25 | 1.086373 |
| B6 | H21 | 1.213933 |
| B6 | N13 | 1.529851 |
| B6 | N7 | 1.546404 |
| N7 | C11 | 1.345177 |
| N7 | N8 | 1.337455 |
| N8 | C9 | 1.332465 |
| N8 | Pt12 | 2.166458 |
| C9 | H26 | 1.088473 |
| C9 | C10 | 1.400773 |
| C10 | C11 | 1.386875 |
| C10 | H24 | 1.086522 |
| C11 | H22 | 1.087414 |
| Pt12 | C30 | 2.150236 |
| Pt12 | H32 | 1.589377 |
| Pt12 | H29 | 1.554789 |
| N13 | N14 | 1.335869 |
| N13 | C17 | 1.351184 |
| N14 | C15 | 1.326792 |
| C15 | C16 | 1.408639 |
| C15 | H18 | 1.089908 |
| C16 | C17 | 1.384720 |
| C16 | H20 | 1.087118 |
| C17 | H19 | 1.087968 |
| H28 | C30 | 1.100582 |
| C30 | H32 | 1.399878 |
| C30 | H33 | 1.099384 |
| C30 | H31 | 1.097406 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46990132 | Eh |
| Nuclear Repulsion | 1553.55275145 | Eh |
| Electronic Energy | -2415.02265277 | Eh |
| One Electron Energy | -4303.20268564 | Eh |
| Two Electron Energy | 1888.18003287 | Eh |
| Potential Energy | -1636.68134897 | Eh |
| Kinetic Energy | 775.21144765 | Eh |
| Virial Ratio | 2.11127087 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.18426 | -160.27100 | -0.08674 |
| y | -51.59731 | 51.33191 | -0.26541 |
| z | 58.71684 | -58.19789 | 0.51896 |
| μ [Debye] | 1.49789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46990132 | Eh |
| Dispersion correction | -0.04256388 | Eh |
| Final Single Point Energy | -861.5124652 | Eh |
| Nuclear Repulsion | 1553.55275145 | Eh |
| Zero point vibrational energy | 0.25660207 | Eh |
| Total enthalpy | -861.23843319 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02413177 | Eh |
| Rotational entropy | 0.01591755 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.06097037 | Eh |
| Final Gibbs free energy | -861.29940356 | Eh |
Report data
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