GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_freq reaction-16-nebtsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472541 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C16H38N5Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.023381 |
| Ta1 | N2 | 2.007458 |
| Ta1 | N3 | 2.031616 |
| Ta1 | N6 | 2.103513 |
| Ta1 | N5 | 2.150652 |
| N2 | C11 | 1.443547 |
| N2 | C7 | 1.441864 |
| N3 | C16 | 1.447561 |
| N3 | C20 | 1.436691 |
| N4 | C28 | 1.446288 |
| N4 | C23 | 1.441811 |
| N5 | C31 | 1.445025 |
| N5 | C52 | 1.355202 |
| N6 | C45 | 1.447005 |
| N6 | C52 | 1.365503 |
| C7 | H10 | 1.108014 |
| C7 | H9 | 1.097429 |
| C7 | H8 | 1.108033 |
| C11 | H13 | 1.108052 |
| C11 | H14 | 1.107640 |
| C11 | H12 | 1.099170 |
| H15 | C16 | 1.099491 |
| C16 | H17 | 1.108358 |
| C16 | H18 | 1.107541 |
| H19 | C20 | 1.108423 |
| C20 | H21 | 1.108122 |
| C20 | H22 | 1.096100 |
| C23 | H25 | 1.095200 |
| C23 | H24 | 1.108389 |
| C23 | H26 | 1.107726 |
| H27 | C28 | 1.108284 |
| C28 | H29 | 1.107703 |
| C28 | H30 | 1.098405 |
| C31 | C37 | 1.525750 |
| C31 | H32 | 1.112619 |
| C31 | C33 | 1.524496 |
| C33 | H34 | 1.097508 |
| C33 | H35 | 1.100672 |
| C33 | H36 | 1.101230 |
| C37 | H39 | 1.099082 |
| C37 | H38 | 1.100071 |
| C37 | H40 | 1.101896 |
| H41 | C42 | 1.100955 |
| C42 | H43 | 1.100595 |
| C42 | H44 | 1.097984 |
| C42 | C45 | 1.527668 |
| C45 | C47 | 1.530344 |
| C45 | H46 | 1.103591 |
| C47 | H49 | 1.101735 |
| C47 | H48 | 1.098795 |
| C47 | H50 | 1.101076 |
| H51 | C52 | 1.098310 |
| C53 | H55 | 1.096191 |
| C53 | C56 | 1.392156 |
| C53 | H54 | 1.091902 |
| C56 | C58 | 1.392375 |
| C56 | H57 | 1.097105 |
| C58 | H59 | 1.094090 |
| C58 | H60 | 1.093870 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -961.63902467 | Eh |
| Nuclear Repulsion | 2372.03839719 | Eh |
| Electronic Energy | -3333.67742186 | Eh |
| One Electron Energy | -6040.49729992 | Eh |
| Two Electron Energy | 2706.81987806 | Eh |
| Potential Energy | -1875.29348091 | Eh |
| Kinetic Energy | 913.65445623 | Eh |
| Virial Ratio | 2.05251938 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.74780 | 75.24597 | 0.49816 |
| y | 38.84485 | -39.21724 | -0.37239 |
| z | 16.22111 | -15.49136 | 0.72975 |
| μ [Debye] | 2.43718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -961.63902467 | Eh |
| Dispersion correction | -0.07999083 | Eh |
| Final Single Point Energy | -961.7190155 | Eh |
| Nuclear Repulsion | 2372.03839719 | Eh |
| Zero point vibrational energy | 0.53483218 | Eh |
| Total enthalpy | -961.15314884 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04810466 | Eh |
| Rotational entropy | 0.01630845 | Eh |
| Translational entropy | 0.02109714 | Eh |
| Final entropy | 0.08551025 | Eh |
| Final Gibbs free energy | -961.23865909 | Eh |
Report data
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