GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-28-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472745 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.391670 |
| C1 | H11 | 1.092993 |
| C1 | C6 | 1.398831 |
| C2 | C3 | 1.403548 |
| C2 | H12 | 1.093735 |
| C3 | N17 | 1.372485 |
| C3 | C4 | 1.414836 |
| C4 | Pd7 | 2.119841 |
| C4 | C5 | 1.402647 |
| C5 | C6 | 1.394705 |
| C5 | H9 | 1.093812 |
| C6 | H10 | 1.092479 |
| Pd7 | I29 | 2.668232 |
| Pd7 | N20 | 2.132400 |
| Pd7 | P13 | 2.281613 |
| C8 | H28 | 1.098307 |
| C8 | N20 | 1.332719 |
| C8 | C19 | 1.519131 |
| P13 | C16 | 1.824773 |
| P13 | C15 | 1.825539 |
| P13 | C14 | 1.824362 |
| C14 | H34 | 1.099126 |
| C14 | H33 | 1.099449 |
| C14 | H35 | 1.100995 |
| C15 | H30 | 1.098396 |
| C15 | H31 | 1.100577 |
| C15 | H32 | 1.098809 |
| C16 | H36 | 1.100710 |
| C16 | H38 | 1.099657 |
| C16 | H37 | 1.099125 |
| N17 | H18 | 1.009072 |
| N17 | C19 | 1.447361 |
| C19 | H27 | 1.103396 |
| C19 | H26 | 1.104302 |
| N20 | O21 | 1.371591 |
| O21 | C22 | 1.409706 |
| C22 | H25 | 1.102742 |
| C22 | H24 | 1.097432 |
| C22 | H23 | 1.102182 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.52325047 | Eh |
| Nuclear Repulsion | 2096.51734326 | Eh |
| Electronic Energy | -3516.04059374 | Eh |
| One Electron Energy | -6277.62498664 | Eh |
| Two Electron Energy | 2761.58439290 | Eh |
| Potential Energy | -2567.27741584 | Eh |
| Kinetic Energy | 1147.75416536 | Eh |
| Virial Ratio | 2.23678336 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.42959 | -158.21526 | 2.21432 |
| y | 135.63925 | -134.43994 | 1.19931 |
| z | -24.67646 | 24.89018 | 0.21372 |
| μ [Debye] | 6.42389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.52325047 | Eh |
| Dispersion correction | -0.05576695 | Eh |
| Final Single Point Energy | -1419.57901742 | Eh |
| Nuclear Repulsion | 2096.51734326 | Eh |
| Zero point vibrational energy | 0.3058321 | Eh |
| Total enthalpy | -1419.25122998 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03217176 | Eh |
| Rotational entropy | 0.01642254 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.06966507 | Eh |
| Final Gibbs free energy | -1419.32089504 | Eh |
Report data
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