GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-15-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472672 |
| 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 | 2.077558 |
| Ta1 | N3 | 2.056741 |
| Ta1 | N5 | 2.022095 |
| Ta1 | N2 | 2.025686 |
| N2 | C35 | 1.440461 |
| N2 | C31 | 1.442844 |
| N3 | C19 | 1.442168 |
| N3 | C15 | 1.441637 |
| N4 | C23 | 1.436666 |
| N4 | C27 | 1.452876 |
| N5 | C38 | 1.440568 |
| N5 | C43 | 1.443389 |
| C6 | H7 | 1.091306 |
| C6 | H8 | 1.092394 |
| C6 | C9 | 1.396303 |
| C9 | C11 | 1.399834 |
| C9 | H10 | 1.092668 |
| C11 | H13 | 1.092660 |
| C11 | H12 | 1.091549 |
| H14 | C15 | 1.110017 |
| C15 | H17 | 1.107475 |
| C15 | H16 | 1.097216 |
| H18 | C19 | 1.107759 |
| C19 | H21 | 1.096837 |
| C19 | H20 | 1.110035 |
| H22 | C23 | 1.110002 |
| C23 | H25 | 1.095435 |
| C23 | H24 | 1.110293 |
| H26 | C27 | 1.108441 |
| C27 | H28 | 1.108474 |
| C27 | H29 | 1.098164 |
| H30 | C31 | 1.097801 |
| C31 | H32 | 1.108450 |
| C31 | H33 | 1.109289 |
| H34 | C35 | 1.109405 |
| C35 | H37 | 1.108555 |
| C35 | H36 | 1.097419 |
| C38 | H39 | 1.107723 |
| C38 | H40 | 1.108345 |
| C38 | H41 | 1.099392 |
| H42 | C43 | 1.108470 |
| C43 | H45 | 1.099027 |
| C43 | H44 | 1.107723 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -711.39422334 | Eh |
| Nuclear Repulsion | 1448.77544476 | Eh |
| Electronic Energy | -2160.16966810 | Eh |
| One Electron Energy | -3861.55291637 | Eh |
| Two Electron Energy | 1701.38324827 | Eh |
| Potential Energy | -1377.67808011 | Eh |
| Kinetic Energy | 666.28385677 | Eh |
| Virial Ratio | 2.06770443 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.33380 | 5.19124 | -0.14257 |
| y | -1.02835 | 1.03257 | 0.00422 |
| z | -17.82129 | 17.37441 | -0.44688 |
| μ [Debye] | 1.19233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -711.39422334 | Eh |
| Dispersion correction | -0.05484926 | Eh |
| Final Single Point Energy | -711.4490726 | Eh |
| Nuclear Repulsion | 1448.77544476 | Eh |
| Zero point vibrational energy | 0.39861237 | Eh |
| Total enthalpy | -711.02703186 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03436841 | Eh |
| Rotational entropy | 0.01549598 | Eh |
| Translational entropy | 0.02082868 | Eh |
| Final entropy | 0.07069308 | Eh |
| Final Gibbs free energy | -711.09772494 | Eh |
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