GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-25-nebtsh-ccnv-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492652 |
| 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 | 1.087216 |
| C1 | C5 | 1.398793 |
| N2 | Pt12 | 2.071697 |
| N2 | N3 | 1.340336 |
| N3 | C4 | 1.343901 |
| N3 | B6 | 1.548332 |
| C4 | H23 | 1.087287 |
| C4 | C5 | 1.387304 |
| C5 | H25 | 1.086373 |
| B6 | H21 | 1.213930 |
| B6 | N13 | 1.529840 |
| B6 | N7 | 1.546406 |
| N7 | C11 | 1.345180 |
| N7 | N8 | 1.337450 |
| N8 | C9 | 1.332450 |
| N8 | Pt12 | 2.166465 |
| C9 | H26 | 1.088476 |
| C9 | C10 | 1.400774 |
| C10 | C11 | 1.386877 |
| C10 | H24 | 1.086522 |
| C11 | H22 | 1.087415 |
| Pt12 | C30 | 2.150464 |
| Pt12 | H32 | 1.589480 |
| Pt12 | H29 | 1.554788 |
| N13 | N14 | 1.335869 |
| N13 | C17 | 1.351183 |
| N14 | C15 | 1.326793 |
| C15 | C16 | 1.408640 |
| C15 | H18 | 1.089907 |
| C16 | C17 | 1.384721 |
| C16 | H20 | 1.087118 |
| C17 | H19 | 1.087968 |
| H28 | C30 | 1.100582 |
| C30 | H32 | 1.399539 |
| C30 | H33 | 1.099383 |
| C30 | H31 | 1.097410 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -861.46990215 | Eh |
| Nuclear Repulsion | 1553.54413622 | Eh |
| Electronic Energy | -2415.01403837 | Eh |
| One Electron Energy | -4303.18592914 | Eh |
| Two Electron Energy | 1888.17189077 | Eh |
| Potential Energy | -1636.68140381 | Eh |
| Kinetic Energy | 775.21150166 | Eh |
| Virial Ratio | 2.11127080 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.15063 | -160.23797 | -0.08734 |
| y | -51.63724 | 51.37167 | -0.26557 |
| z | 58.73883 | -58.22006 | 0.51878 |
| μ [Debye] | 1.49790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -861.46990215 | Eh |
| Dispersion correction | -0.04256305 | Eh |
| Final Single Point Energy | -861.5124652 | Eh |
| Nuclear Repulsion | 1553.54413622 | Eh |
| Zero point vibrational energy | 0.25660235 | Eh |
| Total enthalpy | -861.23843363 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0241302 | Eh |
| Rotational entropy | 0.01591756 | Eh |
| Translational entropy | 0.02092105 | Eh |
| Final entropy | 0.0609688 | Eh |
| Final Gibbs free energy | -861.29940243 | Eh |
Report data
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