GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-15-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472702 |
| 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 | 2.076820 |
| Ta1 | N3 | 2.055675 |
| Ta1 | C6 | 2.411428 |
| Ta1 | N2 | 2.010633 |
| Ta1 | N5 | 2.038082 |
| N2 | C35 | 1.440778 |
| N2 | C31 | 1.444967 |
| N3 | C19 | 1.440789 |
| N3 | C15 | 1.442987 |
| N4 | C27 | 1.453230 |
| N4 | C23 | 1.437198 |
| N5 | C38 | 1.440369 |
| N5 | C43 | 1.441360 |
| C6 | H7 | 1.092870 |
| C6 | H8 | 1.093628 |
| C6 | C9 | 1.413892 |
| C9 | C11 | 1.383664 |
| C9 | H10 | 1.092919 |
| C11 | H13 | 1.092226 |
| C11 | H12 | 1.090639 |
| H14 | C15 | 1.110060 |
| C15 | H17 | 1.107624 |
| C15 | H16 | 1.097373 |
| H18 | C19 | 1.107686 |
| C19 | H21 | 1.096663 |
| C19 | H20 | 1.109948 |
| H22 | C23 | 1.110160 |
| C23 | H25 | 1.095761 |
| C23 | H24 | 1.109390 |
| H26 | C27 | 1.108337 |
| C27 | H29 | 1.098281 |
| C27 | H28 | 1.108130 |
| H30 | C31 | 1.098391 |
| C31 | H33 | 1.107861 |
| C31 | H32 | 1.107998 |
| H34 | C35 | 1.108478 |
| C35 | H37 | 1.108007 |
| C35 | H36 | 1.097984 |
| C38 | H39 | 1.108269 |
| C38 | H40 | 1.109657 |
| C38 | H41 | 1.098357 |
| H42 | C43 | 1.110024 |
| C43 | H44 | 1.108199 |
| C43 | H45 | 1.098326 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39426169 | Eh |
| Nuclear Repulsion | 1448.44737628 | Eh |
| Electronic Energy | -2159.84163797 | Eh |
| One Electron Energy | -3860.90068269 | Eh |
| Two Electron Energy | 1701.05904471 | Eh |
| Potential Energy | -1377.67863816 | Eh |
| Kinetic Energy | 666.28437647 | Eh |
| Virial Ratio | 2.06770365 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.33377 | 5.18608 | -0.14770 |
| y | 8.62326 | -8.71054 | -0.08728 |
| z | -17.09045 | 16.64259 | -0.44786 |
| μ [Debye] | 1.21904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39426169 | Eh |
| Dispersion correction | -0.05488218 | Eh |
| Final Single Point Energy | -711.44914387 | Eh |
| Nuclear Repulsion | 1448.44737628 | Eh |
| Zero point vibrational energy | 0.39867326 | Eh |
| Total enthalpy | -711.02615257 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03635586 | Eh |
| Rotational entropy | 0.01549705 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07268159 | Eh |
| Final Gibbs free energy | -711.09883416 | Eh |
Report data
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