GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-25-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492683 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| 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 | 1.398792 |
| N2 | Pt12 | 2.071693 |
| N2 | N3 | 1.340339 |
| N3 | C4 | 1.343899 |
| N3 | B6 | 1.548322 |
| C4 | H23 | 1.087287 |
| C4 | C5 | 1.387302 |
| C5 | H25 | 1.086374 |
| B6 | H21 | 1.213932 |
| B6 | N13 | 1.529841 |
| B6 | N7 | 1.546403 |
| N7 | C11 | 1.345179 |
| N7 | N8 | 1.337462 |
| N8 | C9 | 1.332462 |
| N8 | Pt12 | 2.166479 |
| C9 | H26 | 1.088472 |
| C9 | C10 | 1.400773 |
| C10 | C11 | 1.386872 |
| C10 | H24 | 1.086522 |
| C11 | H22 | 1.087415 |
| Pt12 | C30 | 2.150513 |
| Pt12 | H32 | 1.589473 |
| Pt12 | H29 | 1.554790 |
| N13 | N14 | 1.335860 |
| N13 | C17 | 1.351183 |
| N14 | C15 | 1.326793 |
| C15 | C16 | 1.408638 |
| C15 | H18 | 1.089907 |
| C16 | C17 | 1.384721 |
| C16 | H20 | 1.087119 |
| C17 | H19 | 1.087968 |
| H28 | C30 | 1.100573 |
| C30 | H32 | 1.399505 |
| C30 | H33 | 1.099383 |
| C30 | H31 | 1.097400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46990253 | Eh |
| Nuclear Repulsion | 1553.53961972 | Eh |
| Electronic Energy | -2415.00952224 | Eh |
| One Electron Energy | -4303.17710084 | Eh |
| Two Electron Energy | 1888.16757860 | Eh |
| Potential Energy | -1636.68140777 | Eh |
| Kinetic Energy | 775.21150524 | Eh |
| Virial Ratio | 2.11127079 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.15681 | -160.24440 | -0.08760 |
| y | -51.54156 | 51.27627 | -0.26529 |
| z | 58.81177 | -58.29289 | 0.51888 |
| μ [Debye] | 1.49790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46990253 | Eh |
| Dispersion correction | -0.04256271 | Eh |
| Final Single Point Energy | -861.51246524 | Eh |
| Nuclear Repulsion | 1553.53961972 | Eh |
| Zero point vibrational energy | 0.25660157 | Eh |
| Total enthalpy | -861.23843353 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02413188 | Eh |
| Rotational entropy | 0.01591757 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.06097049 | Eh |
| Final Gibbs free energy | -861.29940403 | Eh |
Report data
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