GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-25-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472682 |
| 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 | 1.333902 |
| C1 | H27 | 1.087188 |
| C1 | C5 | 1.398759 |
| N2 | Pt12 | 2.071917 |
| N2 | N3 | 1.340381 |
| N3 | C4 | 1.343844 |
| N3 | B6 | 1.548214 |
| C4 | H23 | 1.087272 |
| C4 | C5 | 1.387232 |
| C5 | H25 | 1.086536 |
| B6 | H21 | 1.213767 |
| B6 | N13 | 1.529742 |
| B6 | N7 | 1.546040 |
| N7 | C11 | 1.345088 |
| N7 | N8 | 1.337624 |
| N8 | C9 | 1.332350 |
| N8 | Pt12 | 2.166973 |
| C9 | H26 | 1.088589 |
| C9 | C10 | 1.400813 |
| C10 | C11 | 1.386855 |
| C10 | H24 | 1.086419 |
| C11 | H22 | 1.087617 |
| Pt12 | C30 | 2.150378 |
| Pt12 | H32 | 1.589811 |
| Pt12 | H29 | 1.554551 |
| N13 | N14 | 1.335604 |
| N13 | C17 | 1.351097 |
| N14 | C15 | 1.326812 |
| C15 | C16 | 1.408701 |
| C15 | H18 | 1.089945 |
| C16 | C17 | 1.384737 |
| C16 | H20 | 1.087084 |
| C17 | H19 | 1.087993 |
| H28 | C30 | 1.100905 |
| C30 | H32 | 1.399875 |
| C30 | H33 | 1.098827 |
| C30 | H31 | 1.097737 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46986606 | Eh |
| Nuclear Repulsion | 1553.77002447 | Eh |
| Electronic Energy | -2415.23989052 | Eh |
| One Electron Energy | -4303.63272757 | Eh |
| Two Electron Energy | 1888.39283705 | Eh |
| Potential Energy | -1636.68317626 | Eh |
| Kinetic Energy | 775.21331021 | Eh |
| Virial Ratio | 2.11126816 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.42089 | -160.49353 | -0.07264 |
| y | -51.67154 | 51.40362 | -0.26791 |
| z | 58.13535 | -57.62866 | 0.50668 |
| μ [Debye] | 1.46849 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46986606 | Eh |
| Dispersion correction | -0.04258035 | Eh |
| Final Single Point Energy | -861.51244641 | Eh |
| Nuclear Repulsion | 1553.77002447 | Eh |
| Zero point vibrational energy | 0.25661337 | Eh |
| Total enthalpy | -861.23840986 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02412457 | Eh |
| Rotational entropy | 0.01591703 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.06096265 | Eh |
| Final Gibbs free energy | -861.29937251 | Eh |
Report data
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