GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/DHS_TS_H reaction-15-dhs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472519 |
| 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 | 2.076879 |
| Ta1 | N3 | 2.055712 |
| Ta1 | N2 | 2.037758 |
| Ta1 | N5 | 2.010955 |
| Ta1 | C11 | 2.413442 |
| N2 | C35 | 1.440393 |
| N2 | C31 | 1.441408 |
| N3 | C15 | 1.440812 |
| N3 | C19 | 1.442953 |
| N4 | C27 | 1.453236 |
| N4 | C23 | 1.437190 |
| N5 | C38 | 1.440762 |
| N5 | C43 | 1.444937 |
| C6 | C9 | 1.383989 |
| C6 | H8 | 1.092231 |
| C6 | H7 | 1.090645 |
| C9 | H10 | 1.092922 |
| C9 | C11 | 1.413473 |
| C11 | H12 | 1.092848 |
| C11 | H13 | 1.093596 |
| H14 | C15 | 1.109957 |
| C15 | H17 | 1.107682 |
| C15 | H16 | 1.096671 |
| H18 | C19 | 1.107622 |
| C19 | H21 | 1.097364 |
| C19 | H20 | 1.110067 |
| H22 | C23 | 1.109391 |
| C23 | H24 | 1.110166 |
| C23 | H25 | 1.095783 |
| H26 | C27 | 1.108132 |
| C27 | H29 | 1.098269 |
| C27 | H28 | 1.108331 |
| H30 | C31 | 1.098331 |
| C31 | H32 | 1.108192 |
| C31 | H33 | 1.109991 |
| H34 | C35 | 1.109641 |
| C35 | H37 | 1.108263 |
| C35 | H36 | 1.098349 |
| C38 | H41 | 1.097987 |
| C38 | H39 | 1.108013 |
| C38 | H40 | 1.108495 |
| H42 | C43 | 1.107891 |
| C43 | H44 | 1.108000 |
| C43 | H45 | 1.098386 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39416003 | Eh |
| Nuclear Repulsion | 1448.78270238 | Eh |
| Electronic Energy | -2160.17686241 | Eh |
| One Electron Energy | -3861.55948318 | Eh |
| Two Electron Energy | 1701.38262077 | Eh |
| Potential Energy | -1377.68391032 | Eh |
| Kinetic Energy | 666.28975030 | Eh |
| Virial Ratio | 2.06769489 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.34537 | 5.19986 | -0.14551 |
| y | -8.62850 | 8.70741 | 0.07891 |
| z | -17.01815 | 16.56887 | -0.44929 |
| μ [Debye] | 1.21705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39416003 | Eh |
| Dispersion correction | -0.0548802 | Eh |
| Final Single Point Energy | -711.44913895 | Eh |
| Nuclear Repulsion | 1448.78270238 | Eh |
| Zero point vibrational energy | 0.39847912 | Eh |
| Total enthalpy | -711.02703401 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03460473 | Eh |
| Rotational entropy | 0.01549584 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07092926 | Eh |
| Final Gibbs free energy | -711.09796326 | Eh |
Report data
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