GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-16-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472328 |
| 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 | 2.023372 |
| Ta1 | N2 | 2.007498 |
| Ta1 | N3 | 2.031685 |
| Ta1 | N6 | 2.103468 |
| Ta1 | N5 | 2.150597 |
| N2 | C11 | 1.443535 |
| N2 | C7 | 1.441866 |
| N3 | C16 | 1.447567 |
| N3 | C20 | 1.436710 |
| N4 | C28 | 1.446287 |
| N4 | C23 | 1.441800 |
| N5 | C52 | 1.355229 |
| N5 | C31 | 1.445068 |
| N6 | C45 | 1.447023 |
| N6 | C52 | 1.365454 |
| C7 | H10 | 1.108011 |
| C7 | H9 | 1.097427 |
| C7 | H8 | 1.108037 |
| C11 | H13 | 1.108059 |
| C11 | H14 | 1.107641 |
| C11 | H12 | 1.099168 |
| H15 | C16 | 1.099475 |
| C16 | H17 | 1.108357 |
| C16 | H18 | 1.107540 |
| H19 | C20 | 1.108418 |
| C20 | H21 | 1.108121 |
| C20 | H22 | 1.096089 |
| C23 | H25 | 1.095195 |
| C23 | H24 | 1.108385 |
| C23 | H26 | 1.107733 |
| H27 | C28 | 1.108276 |
| C28 | H29 | 1.107700 |
| C28 | H30 | 1.098407 |
| C31 | C37 | 1.525757 |
| C31 | H32 | 1.112604 |
| C31 | C33 | 1.524482 |
| C33 | H34 | 1.097500 |
| C33 | H35 | 1.100669 |
| C33 | H36 | 1.101229 |
| C37 | H38 | 1.100070 |
| C37 | H40 | 1.101897 |
| C37 | H39 | 1.099082 |
| H41 | C42 | 1.100952 |
| C42 | H43 | 1.100589 |
| C42 | H44 | 1.097984 |
| C42 | C45 | 1.527661 |
| C45 | C47 | 1.530339 |
| C45 | H46 | 1.103582 |
| C47 | H49 | 1.101739 |
| C47 | H48 | 1.098786 |
| C47 | H50 | 1.101079 |
| H51 | C52 | 1.098306 |
| C53 | H55 | 1.096178 |
| C53 | C56 | 1.392137 |
| C53 | H54 | 1.091877 |
| C56 | C58 | 1.392372 |
| C56 | H57 | 1.097094 |
| C58 | H59 | 1.094085 |
| C58 | H60 | 1.093865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63699049 | Eh |
| Nuclear Repulsion | 2355.06037664 | Eh |
| Electronic Energy | -3316.69736713 | Eh |
| One Electron Energy | -6006.81422344 | Eh |
| Two Electron Energy | 2690.11685631 | Eh |
| Potential Energy | -1874.63059761 | Eh |
| Kinetic Energy | 912.99360712 | Eh |
| Virial Ratio | 2.05327900 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.69312 | 75.19237 | 0.49925 |
| y | 38.88048 | -39.25444 | -0.37396 |
| z | 16.35679 | -15.62770 | 0.72909 |
| μ [Debye] | 2.43890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63699049 | Eh |
| Dispersion correction | -0.07998794 | Eh |
| Final Single Point Energy | -961.71901552 | Eh |
| Nuclear Repulsion | 2355.06037664 | Eh |
| Zero point vibrational energy | 0.53483262 | Eh |
| Total enthalpy | -961.15308286 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04810774 | Eh |
| Rotational entropy | 0.01630852 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08551339 | Eh |
| Final Gibbs free energy | -961.23553899 | Eh |
Report data
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