GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H reaction-15-nebtsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472780 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076843 |
| Ta1 | N3 | 2.055663 |
| Ta1 | C6 | 2.412264 |
| Ta1 | N2 | 2.010760 |
| Ta1 | N5 | 2.037949 |
| N2 | C35 | 1.440771 |
| N2 | C31 | 1.444955 |
| N3 | C19 | 1.440803 |
| N3 | C15 | 1.442960 |
| N4 | C27 | 1.453231 |
| N4 | C23 | 1.437199 |
| N5 | C38 | 1.440374 |
| N5 | C43 | 1.441375 |
| C6 | H7 | 1.092881 |
| C6 | H8 | 1.093617 |
| C6 | C9 | 1.413743 |
| C9 | C11 | 1.383792 |
| C9 | H10 | 1.092923 |
| C11 | H13 | 1.092228 |
| C11 | H12 | 1.090640 |
| H14 | C15 | 1.110064 |
| C15 | H17 | 1.107622 |
| C15 | H16 | 1.097370 |
| H18 | C19 | 1.107683 |
| C19 | H21 | 1.096664 |
| C19 | H20 | 1.109955 |
| H22 | C23 | 1.110158 |
| C23 | H25 | 1.095784 |
| C23 | H24 | 1.109394 |
| H26 | C27 | 1.108335 |
| C27 | H29 | 1.098275 |
| C27 | H28 | 1.108131 |
| H30 | C31 | 1.098389 |
| C31 | H33 | 1.107871 |
| C31 | H32 | 1.108001 |
| H34 | C35 | 1.108485 |
| C35 | H37 | 1.108011 |
| C35 | H36 | 1.097985 |
| C38 | H39 | 1.108265 |
| C38 | H40 | 1.109653 |
| C38 | H41 | 1.098357 |
| H42 | C43 | 1.110014 |
| C43 | H44 | 1.108198 |
| C43 | H45 | 1.098328 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39303015 | Eh |
| Nuclear Repulsion | 1446.84264322 | Eh |
| Electronic Energy | -2158.23567337 | Eh |
| One Electron Energy | -3857.68062196 | Eh |
| Two Electron Energy | 1699.44494859 | Eh |
| Potential Energy | -1377.69712544 | Eh |
| Kinetic Energy | 666.30409529 | Eh |
| Virial Ratio | 2.06767021 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.34089 | 5.19348 | -0.14741 |
| y | 8.54704 | -8.63183 | -0.08479 |
| z | -17.09134 | 16.64342 | -0.44791 |
| μ [Debye] | 1.21780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39303015 | Eh |
| Dispersion correction | -0.05488113 | Eh |
| Final Single Point Energy | -711.44914307 | Eh |
| Nuclear Repulsion | 1446.84264322 | Eh |
| Zero point vibrational energy | 0.39829125 | Eh |
| Total enthalpy | -711.02573384 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03513205 | Eh |
| Rotational entropy | 0.01550026 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.071461 | Eh |
| Final Gibbs free energy | -711.09719484 | Eh |
Report data
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