GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-28-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472823 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C12H20IN2OPPd |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.390997 |
| C1 | H11 | 1.092925 |
| C1 | C6 | 1.399749 |
| C2 | C3 | 1.403744 |
| C2 | H12 | 1.093594 |
| C3 | N17 | 1.372517 |
| C3 | C4 | 1.413866 |
| C4 | C5 | 1.403278 |
| C4 | Pd7 | 2.117243 |
| C5 | C6 | 1.394412 |
| C5 | H9 | 1.093915 |
| C6 | H10 | 1.092079 |
| Pd7 | I29 | 2.668494 |
| Pd7 | N20 | 2.133505 |
| Pd7 | P13 | 2.280323 |
| C8 | N20 | 1.332443 |
| C8 | C19 | 1.519007 |
| C8 | H28 | 1.099106 |
| P13 | C16 | 1.824763 |
| P13 | C15 | 1.826026 |
| P13 | C14 | 1.823990 |
| C14 | H34 | 1.099469 |
| C14 | H33 | 1.099670 |
| C14 | H35 | 1.100847 |
| C15 | H30 | 1.098788 |
| C15 | H31 | 1.100724 |
| C15 | H32 | 1.098783 |
| C16 | H36 | 1.100885 |
| C16 | H38 | 1.099535 |
| C16 | H37 | 1.098742 |
| N17 | C19 | 1.447381 |
| N17 | H18 | 1.009290 |
| C19 | H27 | 1.103254 |
| C19 | H26 | 1.104615 |
| N20 | O21 | 1.372070 |
| O21 | C22 | 1.409657 |
| C22 | H23 | 1.102389 |
| C22 | H25 | 1.101888 |
| C22 | H24 | 1.097794 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1419.47889589 | Eh |
| Nuclear Repulsion | 2094.84407008 | Eh |
| Electronic Energy | -3514.32296597 | Eh |
| One Electron Energy | -6274.54347814 | Eh |
| Two Electron Energy | 2760.22051217 | Eh |
| Potential Energy | -2567.30830495 | Eh |
| Kinetic Energy | 1147.82940906 | Eh |
| Virial Ratio | 2.23666364 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 160.61938 | -158.36057 | 2.25881 |
| y | 136.64473 | -135.38450 | 1.26023 |
| z | -28.15172 | 28.37165 | 0.21993 |
| μ [Debye] | 6.59829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1419.47889589 | Eh |
| Dispersion correction | -0.05578963 | Eh |
| Final Single Point Energy | -1419.57933246 | Eh |
| Nuclear Repulsion | 2094.84407008 | Eh |
| Zero point vibrational energy | 0.30427902 | Eh |
| Total enthalpy | -1419.20938218 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03240666 | Eh |
| Rotational entropy | 0.01641316 | Eh |
| Translational entropy | 0.02107076 | Eh |
| Final entropy | 0.06989059 | Eh |
| Final Gibbs free energy | -1419.27927276 | Eh |
Report data
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