GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DHS_TS_H_freq reaction-2-dhs-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472557 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.455571 |
| N1 | C19 | 1.467714 |
| N1 | C15 | 1.463948 |
| N1 | Sc23 | 2.246312 |
| C2 | H4 | 1.095412 |
| C2 | C5 | 1.465211 |
| C2 | H3 | 1.100088 |
| C2 | Sc23 | 2.203835 |
| C5 | C6 | 1.428080 |
| C5 | C13 | 1.415787 |
| C5 | Sc23 | 2.489508 |
| C6 | C7 | 1.403744 |
| C6 | Sc23 | 2.505987 |
| C7 | H8 | 1.090502 |
| C7 | C9 | 1.384120 |
| C9 | H10 | 1.091419 |
| C9 | C11 | 1.400663 |
| C11 | H12 | 1.092223 |
| C11 | C13 | 1.382132 |
| C13 | H14 | 1.092482 |
| C15 | H16 | 1.102752 |
| C15 | H18 | 1.102580 |
| C15 | H17 | 1.099793 |
| C19 | H22 | 1.102816 |
| C19 | H20 | 1.096116 |
| C19 | H21 | 1.099369 |
| Sc23 | C45 | 2.208057 |
| Sc23 | C43 | 2.551316 |
| Sc23 | C30 | 2.294510 |
| Sc23 | N26 | 2.187321 |
| C24 | H31 | 1.101975 |
| C24 | C25 | 1.517485 |
| C24 | N26 | 1.472019 |
| C24 | H32 | 1.106959 |
| C25 | H34 | 1.100560 |
| C25 | C27 | 1.522515 |
| C25 | H33 | 1.103851 |
| N26 | C29 | 1.473996 |
| N26 | C30 | 1.443437 |
| C27 | H36 | 1.104044 |
| C27 | H35 | 1.099953 |
| C27 | C28 | 1.522179 |
| C28 | H38 | 1.100331 |
| C28 | C29 | 1.518456 |
| C28 | H37 | 1.101536 |
| C29 | H40 | 1.107839 |
| C29 | H39 | 1.105740 |
| C30 | H42 | 1.103180 |
| C30 | H41 | 1.097564 |
| C43 | C45 | 1.414398 |
| C43 | C48 | 1.502717 |
| C43 | H44 | 1.096006 |
| C45 | H46 | 1.096811 |
| C45 | H47 | 1.097769 |
| C48 | H50 | 1.100735 |
| C48 | H49 | 1.098739 |
| C48 | H51 | 1.101475 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18038612 | Eh |
| Nuclear Repulsion | 2190.85664922 | Eh |
| Electronic Energy | -3763.03703535 | Eh |
| One Electron Energy | -6475.15223684 | Eh |
| Two Electron Energy | 2712.11520149 | Eh |
| Potential Energy | -3133.97233504 | Eh |
| Kinetic Energy | 1561.79194891 | Eh |
| Virial Ratio | 2.00665161 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.47673 | -2.76792 | -0.29119 |
| y | -13.66271 | 12.75387 | -0.90884 |
| z | 6.00139 | -4.96042 | 1.04097 |
| μ [Debye] | 3.58961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18038612 | Eh |
| Dispersion correction | -0.06565963 | Eh |
| Final Single Point Energy | -1572.24604575 | Eh |
| Nuclear Repulsion | 2190.85664922 | Eh |
| Zero point vibrational energy | 0.45103296 | Eh |
| Total enthalpy | -1571.77169384 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03378233 | Eh |
| Rotational entropy | 0.01619691 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07049522 | Eh |
| Final Gibbs free energy | -1571.84218906 | Eh |
Report data
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