GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-15-nebtsh-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492583 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C11H29N4Ta |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076931 |
| Ta1 | N3 | 2.055702 |
| Ta1 | C6 | 2.411949 |
| Ta1 | N2 | 2.010747 |
| Ta1 | N5 | 2.037964 |
| N2 | C35 | 1.440777 |
| N2 | C31 | 1.444966 |
| N3 | C19 | 1.440808 |
| N3 | C15 | 1.442980 |
| N4 | C27 | 1.453242 |
| N4 | C23 | 1.437210 |
| N5 | C38 | 1.440371 |
| N5 | C43 | 1.441367 |
| C6 | H7 | 1.092866 |
| C6 | H8 | 1.093619 |
| C6 | C9 | 1.413796 |
| C9 | C11 | 1.383708 |
| C9 | H10 | 1.092898 |
| C11 | H13 | 1.092219 |
| C11 | H12 | 1.090621 |
| H14 | C15 | 1.110076 |
| C15 | H17 | 1.107625 |
| C15 | H16 | 1.097370 |
| H18 | C19 | 1.107687 |
| C19 | H21 | 1.096664 |
| C19 | H20 | 1.109959 |
| H22 | C23 | 1.110161 |
| C23 | H25 | 1.095770 |
| C23 | H24 | 1.109395 |
| H26 | C27 | 1.108335 |
| C27 | H29 | 1.098270 |
| C27 | H28 | 1.108132 |
| H30 | C31 | 1.098385 |
| C31 | H33 | 1.107869 |
| C31 | H32 | 1.108001 |
| H34 | C35 | 1.108482 |
| C35 | H37 | 1.108010 |
| C35 | H36 | 1.097983 |
| C38 | H39 | 1.108268 |
| C38 | H40 | 1.109654 |
| C38 | H41 | 1.098358 |
| H42 | C43 | 1.110017 |
| C43 | H44 | 1.108191 |
| C43 | H45 | 1.098339 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39330197 | Eh |
| Nuclear Repulsion | 1449.08478170 | Eh |
| Electronic Energy | -2160.47808367 | Eh |
| One Electron Energy | -3862.16212209 | Eh |
| Two Electron Energy | 1701.68403842 | Eh |
| Potential Energy | -1377.72744091 | Eh |
| Kinetic Energy | 666.33413894 | Eh |
| Virial Ratio | 2.06762247 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.33852 | 5.19094 | -0.14758 |
| y | 8.57034 | -8.65474 | -0.08441 |
| z | -17.08255 | 16.63457 | -0.44798 |
| μ [Debye] | 1.21791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39330197 | Eh |
| Dispersion correction | -0.05488129 | Eh |
| Final Single Point Energy | -711.44914298 | Eh |
| Nuclear Repulsion | 1449.0847817 | Eh |
| Zero point vibrational energy | 0.39836343 | Eh |
| Total enthalpy | -711.02614364 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03516756 | Eh |
| Rotational entropy | 0.01549513 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07149137 | Eh |
| Final Gibbs free energy | -711.09763502 | Eh |
Report data
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