GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DHS_TS_H_freq reaction-21-dhs-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472576 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C17H30IrNO2P2 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.418784 |
| C1 | H20 | 1.091623 |
| C1 | C6 | 1.378980 |
| C2 | C7 | 1.435763 |
| C2 | N3 | 1.367297 |
| N3 | C4 | 1.349349 |
| N3 | Ir9 | 2.163752 |
| C4 | C11 | 1.506340 |
| C4 | C5 | 1.388106 |
| C5 | H21 | 1.090455 |
| C5 | C6 | 1.401515 |
| C6 | H22 | 1.093216 |
| C7 | P8 | 1.792602 |
| C7 | H28 | 1.097149 |
| P8 | C23 | 1.827187 |
| P8 | C24 | 1.830077 |
| P8 | Ir9 | 2.291842 |
| Ir9 | H36 | 1.728952 |
| Ir9 | H40 | 1.619046 |
| Ir9 | C12 | 2.050858 |
| Ir9 | P10 | 2.274141 |
| P10 | C11 | 1.854177 |
| P10 | C29 | 1.823782 |
| P10 | C30 | 1.824323 |
| C11 | H25 | 1.105242 |
| C11 | H26 | 1.100710 |
| C12 | C13 | 1.412133 |
| C12 | C17 | 1.410991 |
| C13 | H31 | 1.093295 |
| C13 | C14 | 1.395754 |
| C14 | H32 | 1.094427 |
| C14 | C15 | 1.393962 |
| C15 | C16 | 1.393863 |
| C15 | H33 | 1.093053 |
| C16 | C17 | 1.395608 |
| C16 | H34 | 1.094497 |
| C17 | H35 | 1.093520 |
| O18 | H27 | 1.100474 |
| O18 | H38 | 1.268408 |
| O18 | H39 | 0.964771 |
| O19 | H41 | 1.146933 |
| O19 | H38 | 1.141789 |
| O19 | H37 | 0.965280 |
| C23 | H44 | 1.098136 |
| C23 | H42 | 1.100749 |
| C23 | H43 | 1.100732 |
| C24 | H45 | 1.100920 |
| C24 | H47 | 1.100192 |
| C24 | H46 | 1.098344 |
| C29 | H53 | 1.100212 |
| C29 | H52 | 1.098889 |
| C29 | H51 | 1.100718 |
| C30 | H50 | 1.099022 |
| C30 | H49 | 1.100137 |
| C30 | H48 | 1.100704 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1656.09085194 | Eh |
| Nuclear Repulsion | 2767.39818850 | Eh |
| Electronic Energy | -4423.48904044 | Eh |
| One Electron Energy | -7817.19556794 | Eh |
| Two Electron Energy | 3393.70652750 | Eh |
| Potential Energy | -3232.19282795 | Eh |
| Kinetic Energy | 1576.10197601 | Eh |
| Virial Ratio | 2.05075108 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.96843 | -34.84069 | 2.12775 |
| y | -14.05018 | 14.67767 | 0.62749 |
| z | 10.54822 | -9.59099 | 0.95723 |
| μ [Debye] | 6.14113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1656.09085194 | Eh |
| Dispersion correction | -0.07938473 | Eh |
| Final Single Point Energy | -1656.17023668 | Eh |
| Nuclear Repulsion | 2767.3981885 | Eh |
| Zero point vibrational energy | 0.42939977 | Eh |
| Total enthalpy | -1655.71199754 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0443485 | Eh |
| Rotational entropy | 0.01669318 | Eh |
| Translational entropy | 0.02124541 | Eh |
| Final entropy | 0.08228709 | Eh |
| Final Gibbs free energy | -1655.79428463 | Eh |
Report data
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