GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-16-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472520 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H38N5Ta |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023396 |
| Ta1 | N2 | 2.007407 |
| Ta1 | N3 | 2.031520 |
| Ta1 | N6 | 2.103440 |
| Ta1 | N5 | 2.150652 |
| N2 | C11 | 1.443554 |
| N2 | C7 | 1.441862 |
| N3 | C16 | 1.447567 |
| N3 | C20 | 1.436682 |
| N4 | C28 | 1.446294 |
| N4 | C23 | 1.441812 |
| N5 | C31 | 1.445053 |
| N5 | C52 | 1.355170 |
| N6 | C45 | 1.447015 |
| N6 | C52 | 1.365481 |
| C7 | H10 | 1.108010 |
| C7 | H9 | 1.097426 |
| C7 | H8 | 1.108039 |
| C11 | H13 | 1.108053 |
| C11 | H14 | 1.107638 |
| C11 | H12 | 1.099161 |
| H15 | C16 | 1.099491 |
| C16 | H17 | 1.108358 |
| C16 | H18 | 1.107539 |
| H19 | C20 | 1.108417 |
| C20 | H21 | 1.108119 |
| C20 | H22 | 1.096089 |
| C23 | H25 | 1.095194 |
| C23 | H24 | 1.108393 |
| C23 | H26 | 1.107730 |
| H27 | C28 | 1.108286 |
| C28 | H29 | 1.107704 |
| C28 | H30 | 1.098400 |
| C31 | C37 | 1.525746 |
| C31 | H32 | 1.112599 |
| C31 | C33 | 1.524506 |
| C33 | H34 | 1.097507 |
| C33 | H35 | 1.100670 |
| C33 | H36 | 1.101234 |
| C37 | H39 | 1.099082 |
| C37 | H38 | 1.100071 |
| C37 | H40 | 1.101896 |
| H41 | C42 | 1.100955 |
| C42 | H43 | 1.100585 |
| C42 | H44 | 1.097973 |
| C42 | C45 | 1.527656 |
| C45 | C47 | 1.530339 |
| C45 | H46 | 1.103596 |
| C47 | H49 | 1.101734 |
| C47 | H48 | 1.098799 |
| C47 | H50 | 1.101076 |
| H51 | C52 | 1.098285 |
| C53 | H55 | 1.096185 |
| C53 | C56 | 1.392133 |
| C53 | H54 | 1.091877 |
| C56 | C58 | 1.392359 |
| C56 | H57 | 1.097091 |
| C58 | H59 | 1.094089 |
| C58 | H60 | 1.093866 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.64437539 | Eh |
| Nuclear Repulsion | 2366.92742511 | Eh |
| Electronic Energy | -3328.57180051 | Eh |
| One Electron Energy | -6030.11590060 | Eh |
| Two Electron Energy | 2701.54410009 | Eh |
| Potential Energy | -1875.37372060 | Eh |
| Kinetic Energy | 913.72934521 | Eh |
| Virial Ratio | 2.05243897 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -75.02272 | 75.52720 | 0.50448 |
| y | 38.27789 | -38.64295 | -0.36506 |
| z | 16.28191 | -15.55089 | 0.73102 |
| μ [Debye] | 2.44088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.64437539 | Eh |
| Dispersion correction | -0.07998897 | Eh |
| Final Single Point Energy | -961.71901962 | Eh |
| Nuclear Repulsion | 2366.92742511 | Eh |
| Zero point vibrational energy | 0.53463852 | Eh |
| Total enthalpy | -961.15803564 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04857933 | Eh |
| Rotational entropy | 0.01631917 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08599564 | Eh |
| Final Gibbs free energy | -961.24403127 | Eh |
Report data
This HTML file
