GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_uniform_spring_freq reaction-15-nebtsh-noew-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492674 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C11H29N4Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076871 |
| Ta1 | N3 | 2.055709 |
| Ta1 | N2 | 2.037804 |
| Ta1 | N5 | 2.010875 |
| Ta1 | C11 | 2.412782 |
| N2 | C35 | 1.440390 |
| N2 | C31 | 1.441386 |
| N3 | C15 | 1.440806 |
| N3 | C19 | 1.442953 |
| N4 | C27 | 1.453232 |
| N4 | C23 | 1.437201 |
| N5 | C38 | 1.440769 |
| N5 | C43 | 1.444953 |
| C6 | C9 | 1.383891 |
| C6 | H8 | 1.092227 |
| C6 | H7 | 1.090636 |
| C9 | H10 | 1.092918 |
| C9 | C11 | 1.413603 |
| C11 | H12 | 1.092866 |
| C11 | H13 | 1.093606 |
| H14 | C15 | 1.109952 |
| C15 | H17 | 1.107685 |
| C15 | H16 | 1.096667 |
| H18 | C19 | 1.107624 |
| C19 | H21 | 1.097368 |
| C19 | H20 | 1.110066 |
| H22 | C23 | 1.109400 |
| C23 | H24 | 1.110149 |
| C23 | H25 | 1.095794 |
| H26 | C27 | 1.108133 |
| C27 | H29 | 1.098270 |
| C27 | H28 | 1.108331 |
| H30 | C31 | 1.098337 |
| C31 | H32 | 1.108191 |
| C31 | H33 | 1.109999 |
| H34 | C35 | 1.109645 |
| C35 | H37 | 1.108262 |
| C35 | H36 | 1.098354 |
| C38 | H41 | 1.097985 |
| C38 | H39 | 1.108011 |
| C38 | H40 | 1.108491 |
| H42 | C43 | 1.107883 |
| C43 | H44 | 1.108001 |
| C43 | H45 | 1.098385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39426000 | Eh |
| Nuclear Repulsion | 1448.46848956 | Eh |
| Electronic Energy | -2159.86274956 | Eh |
| One Electron Energy | -3860.94297432 | Eh |
| Two Electron Energy | 1701.08022476 | Eh |
| Potential Energy | -1377.67867118 | Eh |
| Kinetic Energy | 666.28441118 | Eh |
| Virial Ratio | 2.06770359 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.37495 | 5.22777 | -0.14717 |
| y | -8.68119 | 8.76044 | 0.07925 |
| z | -16.98993 | 16.54122 | -0.44871 |
| μ [Debye] | 1.21709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39426 | Eh |
| Dispersion correction | -0.0548811 | Eh |
| Final Single Point Energy | -711.44914111 | Eh |
| Nuclear Repulsion | 1448.46848956 | Eh |
| Zero point vibrational energy | 0.3986743 | Eh |
| Total enthalpy | -711.02614955 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03635648 | Eh |
| Rotational entropy | 0.01549698 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07268214 | Eh |
| Final Gibbs free energy | -711.09883169 | Eh |
Report data
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