GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-15-nebtsh-noew |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492539 |
| 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 | 2.076856 |
| Ta1 | N3 | 2.055707 |
| Ta1 | N2 | 2.037886 |
| Ta1 | N5 | 2.010802 |
| Ta1 | C11 | 2.412128 |
| N2 | C35 | 1.440391 |
| N2 | C31 | 1.441365 |
| N3 | C15 | 1.440792 |
| N3 | C19 | 1.442992 |
| N4 | C27 | 1.453231 |
| N4 | C23 | 1.437207 |
| N5 | C38 | 1.440770 |
| N5 | C43 | 1.444964 |
| C6 | C9 | 1.383795 |
| C6 | H8 | 1.092225 |
| C6 | H7 | 1.090677 |
| C9 | H10 | 1.092921 |
| C9 | C11 | 1.413713 |
| C11 | H12 | 1.092845 |
| C11 | H13 | 1.093610 |
| H14 | C15 | 1.109962 |
| C15 | H17 | 1.107684 |
| C15 | H16 | 1.096665 |
| H18 | C19 | 1.107624 |
| C19 | H21 | 1.097373 |
| C19 | H20 | 1.110068 |
| H22 | C23 | 1.109406 |
| C23 | H24 | 1.110134 |
| C23 | H25 | 1.095790 |
| H26 | C27 | 1.108135 |
| C27 | H29 | 1.098269 |
| C27 | H28 | 1.108332 |
| H30 | C31 | 1.098335 |
| C31 | H32 | 1.108193 |
| C31 | H33 | 1.110004 |
| H34 | C35 | 1.109644 |
| C35 | H37 | 1.108266 |
| C35 | H36 | 1.098359 |
| C38 | H41 | 1.097986 |
| C38 | H39 | 1.108009 |
| C38 | H40 | 1.108486 |
| H42 | C43 | 1.107876 |
| C43 | H44 | 1.108000 |
| C43 | H45 | 1.098391 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39367818 | Eh |
| Nuclear Repulsion | 1447.43870676 | Eh |
| Electronic Energy | -2158.83238494 | Eh |
| One Electron Energy | -3858.88393046 | Eh |
| Two Electron Energy | 1700.05154552 | Eh |
| Potential Energy | -1377.64124206 | Eh |
| Kinetic Energy | 666.24756388 | Eh |
| Virial Ratio | 2.06776177 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.37495 | 5.22779 | -0.14716 |
| y | -8.68119 | 8.76044 | 0.07925 |
| z | -16.98993 | 16.54122 | -0.44871 |
| μ [Debye] | 1.21708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39367818 | Eh |
| Dispersion correction | -0.0548811 | Eh |
| Final Single Point Energy | -711.4491411 | Eh |
| Nuclear Repulsion | 1447.43870676 | Eh |
| Zero point vibrational energy | 0.3981709 | Eh |
| Total enthalpy | -711.02674257 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03474429 | Eh |
| Rotational entropy | 0.01549831 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07107129 | Eh |
| Final Gibbs free energy | -711.09781386 | Eh |
Report data
This HTML file
