GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-16-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472781 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H38N5Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023394 |
| Ta1 | N2 | 2.007458 |
| Ta1 | N3 | 2.031637 |
| Ta1 | N6 | 2.103435 |
| Ta1 | N5 | 2.150685 |
| N2 | C11 | 1.443540 |
| N2 | C7 | 1.441867 |
| N3 | C16 | 1.447568 |
| N3 | C20 | 1.436694 |
| N4 | C28 | 1.446287 |
| N4 | C23 | 1.441807 |
| N5 | C31 | 1.445056 |
| N5 | C52 | 1.355183 |
| N6 | C45 | 1.447026 |
| N6 | C52 | 1.365467 |
| C7 | H10 | 1.108012 |
| C7 | H9 | 1.097426 |
| C7 | H8 | 1.108033 |
| C11 | H13 | 1.108058 |
| C11 | H14 | 1.107644 |
| C11 | H12 | 1.099160 |
| H15 | C16 | 1.099486 |
| C16 | H17 | 1.108358 |
| C16 | H18 | 1.107541 |
| H19 | C20 | 1.108420 |
| C20 | H21 | 1.108122 |
| C20 | H22 | 1.096090 |
| C23 | H25 | 1.095188 |
| C23 | H24 | 1.108391 |
| C23 | H26 | 1.107730 |
| H27 | C28 | 1.108283 |
| C28 | H29 | 1.107705 |
| C28 | H30 | 1.098401 |
| C31 | C37 | 1.525756 |
| C31 | H32 | 1.112600 |
| C31 | C33 | 1.524494 |
| C33 | H34 | 1.097504 |
| C33 | H35 | 1.100670 |
| C33 | H36 | 1.101230 |
| C37 | H39 | 1.099081 |
| C37 | H38 | 1.100071 |
| C37 | H40 | 1.101897 |
| H41 | C42 | 1.100957 |
| C42 | H43 | 1.100574 |
| C42 | H44 | 1.097971 |
| C42 | C45 | 1.527666 |
| C45 | C47 | 1.530336 |
| C45 | H46 | 1.103598 |
| C47 | H49 | 1.101735 |
| C47 | H48 | 1.098801 |
| C47 | H50 | 1.101075 |
| H51 | C52 | 1.098285 |
| C53 | H55 | 1.096187 |
| C53 | C56 | 1.392150 |
| C53 | H54 | 1.091883 |
| C56 | C58 | 1.392360 |
| C56 | H57 | 1.097075 |
| C58 | H59 | 1.094077 |
| C58 | H60 | 1.093862 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63407987 | Eh |
| Nuclear Repulsion | 2361.14455652 | Eh |
| Electronic Energy | -3322.77863639 | Eh |
| One Electron Energy | -6018.71017852 | Eh |
| Two Electron Energy | 2695.93154213 | Eh |
| Potential Energy | -1875.23929281 | Eh |
| Kinetic Energy | 913.60521294 | Eh |
| Virial Ratio | 2.05257070 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.74780 | 75.24596 | 0.49816 |
| y | 38.84485 | -39.21724 | -0.37239 |
| z | 16.22111 | -15.49136 | 0.72975 |
| μ [Debye] | 2.43717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63407987 | Eh |
| Dispersion correction | -0.07999083 | Eh |
| Final Single Point Energy | -961.71901549 | Eh |
| Nuclear Repulsion | 2361.14455652 | Eh |
| Zero point vibrational energy | 0.53397367 | Eh |
| Total enthalpy | -961.1489426 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04739365 | Eh |
| Rotational entropy | 0.01632336 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08481415 | Eh |
| Final Gibbs free energy | -961.23375675 | Eh |
Report data
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