GENERAL INFO
| Title: | /main_benchmark/unassigned_rxns_analysis/NEB_TS/reaction_10 reaction-10-refts_reopt_pbe0_nodisp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472877 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C20H25NOP2Ru |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H14 | 1.094051 |
| C1 | C2 | 1.394781 |
| C1 | C6 | 1.401504 |
| C2 | C3 | 1.412087 |
| C2 | C23 | 1.493531 |
| C3 | C4 | 1.415053 |
| C3 | N21 | 1.375744 |
| C4 | C5 | 1.401933 |
| C4 | C7 | 1.441983 |
| C5 | H15 | 1.093201 |
| C5 | C6 | 1.389104 |
| C6 | H16 | 1.092300 |
| C7 | H17 | 1.095018 |
| C7 | C8 | 1.427060 |
| C8 | C13 | 1.409417 |
| C8 | C9 | 1.421148 |
| C9 | C10 | 1.422388 |
| C9 | N21 | 1.367924 |
| C10 | C26 | 1.495290 |
| C10 | C11 | 1.385014 |
| C11 | C12 | 1.410529 |
| C11 | H18 | 1.094087 |
| C12 | H19 | 1.092329 |
| C12 | C13 | 1.381424 |
| C13 | H20 | 1.093084 |
| N21 | Ru22 | 2.188727 |
| Ru22 | C47 | 1.822961 |
| Ru22 | P30 | 2.241616 |
| Ru22 | H50 | 1.608884 |
| Ru22 | P29 | 2.406884 |
| C23 | P29 | 1.872536 |
| C23 | H24 | 1.102132 |
| C23 | H25 | 1.101436 |
| C26 | H28 | 1.101366 |
| C26 | P30 | 1.871547 |
| C26 | H27 | 1.101865 |
| P29 | C39 | 1.836455 |
| P29 | C43 | 1.838543 |
| P30 | C35 | 1.837417 |
| P30 | C31 | 1.828981 |
| C31 | H33 | 1.100921 |
| C31 | H32 | 1.099926 |
| C31 | H34 | 1.099115 |
| C35 | H37 | 1.099643 |
| C35 | H36 | 1.101633 |
| C35 | H38 | 1.099066 |
| C39 | H41 | 1.100275 |
| C39 | H42 | 1.099212 |
| C39 | H40 | 1.101756 |
| C43 | H46 | 1.098657 |
| C43 | H45 | 1.101243 |
| C43 | H44 | 1.100118 |
| C47 | O48 | 1.159448 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1682.64603448 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Electronic Energy | -4635.18127657 | Eh |
| One Electron Energy | -8214.74810230 | Eh |
| Two Electron Energy | 3579.56682574 | Eh |
| Potential Energy | -3292.77485936 | Eh |
| Kinetic Energy | 1610.12882487 | Eh |
| Virial Ratio | 2.04503814 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.34303 | 20.56667 | 0.22364 |
| y | 35.05034 | -35.97950 | -0.92916 |
| z | -51.52561 | 50.23057 | -1.29504 |
| μ [Debye] | 4.09102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1682.64603448 | Eh |
| Final Single Point Energy | -1682.64637679 | Eh |
| Nuclear Repulsion | 2952.53524208 | Eh |
| Zero point vibrational energy | 0.39588181 | Eh |
| Total enthalpy | -1682.22375866 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03845363 | Eh |
| Rotational entropy | 0.01670252 | Eh |
| Translational entropy | 0.02102775 | Eh |
| Final entropy | 0.07618391 | Eh |
| Final Gibbs free energy | -1682.29985634 | Eh |
Report data
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