GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/I_EIP_TS_H_freq reaction-15-ieip-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472600 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C11H29N4Ta |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ta1 | N4 | 2.076916 |
| Ta1 | N3 | 2.055655 |
| Ta1 | C6 | 2.411457 |
| Ta1 | N2 | 2.010617 |
| Ta1 | N5 | 2.038043 |
| N2 | C35 | 1.440779 |
| N2 | C31 | 1.444979 |
| N3 | C19 | 1.440794 |
| N3 | C15 | 1.442982 |
| N4 | C27 | 1.453240 |
| N4 | C23 | 1.437218 |
| N5 | C38 | 1.440372 |
| N5 | C43 | 1.441348 |
| C6 | H7 | 1.092895 |
| C6 | H8 | 1.093631 |
| C6 | C9 | 1.413934 |
| C9 | C11 | 1.383606 |
| C9 | H10 | 1.092904 |
| C11 | H13 | 1.092219 |
| C11 | H12 | 1.090627 |
| H14 | C15 | 1.110068 |
| C15 | H17 | 1.107623 |
| C15 | H16 | 1.097376 |
| H18 | C19 | 1.107685 |
| C19 | H21 | 1.096660 |
| C19 | H20 | 1.109952 |
| H22 | C23 | 1.110175 |
| C23 | H25 | 1.095789 |
| C23 | H24 | 1.109378 |
| H26 | C27 | 1.108340 |
| C27 | H29 | 1.098277 |
| C27 | H28 | 1.108128 |
| H30 | C31 | 1.098392 |
| C31 | H33 | 1.107859 |
| C31 | H32 | 1.108001 |
| H34 | C35 | 1.108477 |
| C35 | H37 | 1.108008 |
| C35 | H36 | 1.097985 |
| C38 | H39 | 1.108267 |
| C38 | H40 | 1.109659 |
| C38 | H41 | 1.098359 |
| H42 | C43 | 1.110025 |
| C43 | H44 | 1.108195 |
| C43 | H45 | 1.098331 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39425977 | Eh |
| Nuclear Repulsion | 1448.43466373 | Eh |
| Electronic Energy | -2159.82892350 | Eh |
| One Electron Energy | -3860.87503078 | Eh |
| Two Electron Energy | 1701.04610728 | Eh |
| Potential Energy | -1377.67837945 | Eh |
| Kinetic Energy | 666.28411968 | Eh |
| Virial Ratio | 2.06770406 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.28811 | 5.14121 | -0.14690 |
| y | 8.70356 | -8.78913 | -0.08557 |
| z | -17.07385 | 16.62481 | -0.44903 |
| μ [Debye] | 1.22042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39425977 | Eh |
| Dispersion correction | -0.05488203 | Eh |
| Final Single Point Energy | -711.4491418 | Eh |
| Nuclear Repulsion | 1448.43466373 | Eh |
| Zero point vibrational energy | 0.39867396 | Eh |
| Total enthalpy | -711.02615083 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03635098 | Eh |
| Rotational entropy | 0.01549707 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07267674 | Eh |
| Final Gibbs free energy | -711.09882757 | Eh |
Report data
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