GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-15-nebtsh-5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501331 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Buttar, David: Duarte, Fernanda |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076880 |
| Ta1 | N3 | 2.055686 |
| Ta1 | C6 | 2.412589 |
| Ta1 | N2 | 2.010855 |
| Ta1 | N5 | 2.037864 |
| N2 | C35 | 1.440775 |
| N2 | C31 | 1.444950 |
| N3 | C19 | 1.440819 |
| N3 | C15 | 1.442955 |
| N4 | C27 | 1.453235 |
| N4 | C23 | 1.437205 |
| N5 | C38 | 1.440374 |
| N5 | C43 | 1.441380 |
| C6 | H7 | 1.092863 |
| C6 | H8 | 1.093610 |
| C6 | C9 | 1.413666 |
| C9 | C11 | 1.383838 |
| C9 | H10 | 1.092910 |
| C11 | H13 | 1.092227 |
| C11 | H12 | 1.090639 |
| H14 | C15 | 1.110076 |
| C15 | H17 | 1.107624 |
| C15 | H16 | 1.097368 |
| H18 | C19 | 1.107684 |
| C19 | H21 | 1.096666 |
| C19 | H20 | 1.109942 |
| H22 | C23 | 1.110158 |
| C23 | H25 | 1.095787 |
| C23 | H24 | 1.109393 |
| H26 | C27 | 1.108334 |
| C27 | H29 | 1.098276 |
| C27 | H28 | 1.108131 |
| H30 | C31 | 1.098387 |
| C31 | H33 | 1.107877 |
| C31 | H32 | 1.108002 |
| H34 | C35 | 1.108488 |
| C35 | H37 | 1.108011 |
| C35 | H36 | 1.097986 |
| C38 | H39 | 1.108264 |
| C38 | H40 | 1.109650 |
| C38 | H41 | 1.098357 |
| H42 | C43 | 1.110008 |
| C43 | H44 | 1.108194 |
| C43 | H45 | 1.098335 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39328426 | Eh |
| Nuclear Repulsion | 1448.42089337 | Eh |
| Electronic Energy | -2159.81417763 | Eh |
| One Electron Energy | -3860.84323271 | Eh |
| Two Electron Energy | 1701.02905507 | Eh |
| Potential Energy | -1377.69127528 | Eh |
| Kinetic Energy | 666.29799102 | Eh |
| Virial Ratio | 2.06768037 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.34060 | 5.19312 | -0.14748 |
| y | 8.50630 | -8.59013 | -0.08383 |
| z | -17.08973 | 16.64161 | -0.44812 |
| μ [Debye] | 1.21792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39328426 | Eh |
| Dispersion correction | -0.05488066 | Eh |
| Final Single Point Energy | -711.44914301 | Eh |
| Nuclear Repulsion | 1448.42089337 | Eh |
| Zero point vibrational energy | 0.39841859 | Eh |
| Total enthalpy | -711.02613301 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03470663 | Eh |
| Rotational entropy | 0.01549638 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.0710317 | Eh |
| Final Gibbs free energy | -711.09716471 | Eh |
Report data
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