GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-22-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472649 |
| 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 | 1.390483 |
| C1 | H16 | 1.092626 |
| C1 | C6 | 1.388225 |
| C2 | H14 | 1.094071 |
| C2 | C3 | 1.401283 |
| C3 | C7 | 1.508010 |
| C3 | C4 | 1.417839 |
| C4 | C5 | 1.420535 |
| C4 | Pt10 | 2.120286 |
| C5 | C6 | 1.398090 |
| C5 | C12 | 1.508801 |
| C6 | H15 | 1.094043 |
| C7 | H19 | 1.097797 |
| C7 | H20 | 1.100912 |
| C7 | C8 | 1.525600 |
| C8 | H24 | 1.103745 |
| C8 | H21 | 1.116498 |
| C8 | N9 | 1.446984 |
| N9 | C26 | 1.439169 |
| N9 | C25 | 1.439969 |
| Pt10 | P13 | 2.264337 |
| Pt10 | H43 | 1.682102 |
| Pt10 | H30 | 1.648684 |
| Pt10 | C11 | 2.217548 |
| C11 | H29 | 1.103612 |
| C11 | H27 | 1.095959 |
| C11 | H28 | 1.099091 |
| C12 | H17 | 1.104145 |
| C12 | H18 | 1.101918 |
| C12 | P13 | 1.828236 |
| P13 | C23 | 1.821239 |
| P13 | C22 | 1.822902 |
| C22 | H41 | 1.098864 |
| C22 | H40 | 1.100529 |
| C22 | H42 | 1.099381 |
| C23 | H37 | 1.100613 |
| C23 | H38 | 1.099174 |
| C23 | H39 | 1.099032 |
| C25 | H33 | 1.115137 |
| C25 | H32 | 1.099359 |
| C25 | H31 | 1.100936 |
| C26 | H35 | 1.114809 |
| C26 | H36 | 1.101420 |
| C26 | H34 | 1.101417 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1063.19139057 | Eh |
| Nuclear Repulsion | 1631.20741175 | Eh |
| Electronic Energy | -2694.39880233 | Eh |
| One Electron Energy | -4739.28716672 | Eh |
| Two Electron Energy | 2044.88836439 | Eh |
| Potential Energy | -2039.48708005 | Eh |
| Kinetic Energy | 976.29568948 | Eh |
| Virial Ratio | 2.08900552 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 63.82888 | -64.98209 | -1.15321 |
| y | 132.48652 | -133.04120 | -0.55469 |
| z | 72.23209 | -71.36621 | 0.86588 |
| μ [Debye] | 3.92732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1063.19139057 | Eh |
| Dispersion correction | -0.0544381 | Eh |
| Final Single Point Energy | -1063.24582867 | Eh |
| Nuclear Repulsion | 1631.20741175 | Eh |
| Zero point vibrational energy | 0.36683181 | Eh |
| Total enthalpy | -1062.85695538 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03183253 | Eh |
| Rotational entropy | 0.01616612 | Eh |
| Translational entropy | 0.02095156 | Eh |
| Final entropy | 0.06895021 | Eh |
| Final Gibbs free energy | -1062.92590559 | Eh |
Report data
This HTML file
