GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-25-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472820 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C10H15BN6Pt |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.333860 |
| C1 | H27 | 1.087216 |
| C1 | C5 | 1.398794 |
| N2 | Pt12 | 2.071721 |
| N2 | N3 | 1.340357 |
| N3 | C4 | 1.343899 |
| N3 | B6 | 1.548320 |
| C4 | H23 | 1.087286 |
| C4 | C5 | 1.387303 |
| C5 | H25 | 1.086373 |
| B6 | H21 | 1.213931 |
| B6 | N13 | 1.529856 |
| B6 | N7 | 1.546413 |
| N7 | C11 | 1.345175 |
| N7 | N8 | 1.337451 |
| N8 | C9 | 1.332467 |
| N8 | Pt12 | 2.166426 |
| C9 | H26 | 1.088474 |
| C9 | C10 | 1.400773 |
| C10 | C11 | 1.386877 |
| C10 | H24 | 1.086522 |
| C11 | H22 | 1.087415 |
| Pt12 | C30 | 2.150262 |
| Pt12 | H32 | 1.589423 |
| Pt12 | H29 | 1.554776 |
| N13 | N14 | 1.335861 |
| N13 | C17 | 1.351184 |
| N14 | C15 | 1.326789 |
| C15 | C16 | 1.408639 |
| C15 | H18 | 1.089908 |
| C16 | C17 | 1.384723 |
| C16 | H20 | 1.087119 |
| C17 | H19 | 1.087967 |
| H28 | C30 | 1.100587 |
| C30 | H32 | 1.399827 |
| C30 | H33 | 1.099365 |
| C30 | H31 | 1.097409 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.45846870 | Eh |
| Nuclear Repulsion | 1553.87405454 | Eh |
| Electronic Energy | -2415.33252324 | Eh |
| One Electron Energy | -4303.72033604 | Eh |
| Two Electron Energy | 1888.38781279 | Eh |
| Potential Energy | -1636.61664766 | Eh |
| Kinetic Energy | 775.15817895 | Eh |
| Virial Ratio | 2.11133249 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.18426 | -160.27099 | -0.08673 |
| y | -51.59731 | 51.33192 | -0.26539 |
| z | 58.71684 | -58.19789 | 0.51896 |
| μ [Debye] | 1.49788 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.4584687 | Eh |
| Dispersion correction | -0.04256388 | Eh |
| Final Single Point Energy | -861.5124652 | Eh |
| Nuclear Repulsion | 1553.87405454 | Eh |
| Zero point vibrational energy | 0.25536715 | Eh |
| Total enthalpy | -861.23000038 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02072991 | Eh |
| Rotational entropy | 0.01591038 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.05756133 | Eh |
| Final Gibbs free energy | -861.28756171 | Eh |
Report data
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