GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-23-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472650 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C14H26NPPt |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391009 |
| C1 | H16 | 1.092349 |
| C1 | C6 | 1.393024 |
| C2 | H14 | 1.094496 |
| C2 | C3 | 1.402433 |
| C3 | C7 | 1.506406 |
| C3 | C4 | 1.411056 |
| C4 | C5 | 1.417394 |
| C4 | Pt10 | 2.123727 |
| C5 | C6 | 1.396313 |
| C5 | C12 | 1.512099 |
| C6 | H15 | 1.094778 |
| C7 | H20 | 1.101185 |
| C7 | H19 | 1.096860 |
| C7 | C8 | 1.529939 |
| C8 | N9 | 1.455703 |
| C8 | H21 | 1.112276 |
| C8 | H24 | 1.101139 |
| N9 | C26 | 1.443696 |
| N9 | C25 | 1.450553 |
| Pt10 | P13 | 2.342547 |
| Pt10 | H30 | 1.533513 |
| Pt10 | H43 | 1.618119 |
| Pt10 | C11 | 2.099049 |
| C11 | H28 | 1.103149 |
| C11 | H29 | 1.101562 |
| C11 | H27 | 1.098344 |
| C12 | H17 | 1.104249 |
| C12 | H18 | 1.102623 |
| C12 | P13 | 1.842840 |
| P13 | C23 | 1.824050 |
| P13 | C22 | 1.825564 |
| C22 | H41 | 1.099275 |
| C22 | H40 | 1.100798 |
| C22 | H42 | 1.099051 |
| C23 | H37 | 1.100857 |
| C23 | H38 | 1.098364 |
| C23 | H39 | 1.098700 |
| C25 | H31 | 1.098856 |
| C25 | H32 | 1.097375 |
| C25 | H33 | 1.113449 |
| C26 | H35 | 1.112196 |
| C26 | H34 | 1.100382 |
| C26 | H36 | 1.100050 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.18712324 | Eh |
| Nuclear Repulsion | 1695.44770956 | Eh |
| Electronic Energy | -2758.63483280 | Eh |
| One Electron Energy | -4867.45146228 | Eh |
| Two Electron Energy | 2108.81662948 | Eh |
| Potential Energy | -2039.34554047 | Eh |
| Kinetic Energy | 976.15841723 | Eh |
| Virial Ratio | 2.08915429 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.12132 | -1.10721 | -0.98589 |
| y | 116.19686 | -116.83970 | -0.64283 |
| z | 122.19161 | -120.88804 | 1.30357 |
| μ [Debye] | 4.46410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.18712324 | Eh |
| Dispersion correction | -0.05851852 | Eh |
| Final Single Point Energy | -1063.24564176 | Eh |
| Nuclear Repulsion | 1695.44770956 | Eh |
| Zero point vibrational energy | 0.36777875 | Eh |
| Total enthalpy | -1062.8569815 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02928344 | Eh |
| Rotational entropy | 0.01596999 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.066205 | Eh |
| Final Gibbs free energy | -1062.9231865 | Eh |
Report data
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