GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-2-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472659 |
| 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 | 1.456345 |
| N1 | C19 | 1.467496 |
| N1 | C15 | 1.463793 |
| N1 | Sc23 | 2.247149 |
| C2 | H4 | 1.095682 |
| C2 | C5 | 1.464198 |
| C2 | H3 | 1.100191 |
| C2 | Sc23 | 2.201289 |
| C5 | C6 | 1.428068 |
| C5 | C13 | 1.415684 |
| C5 | Sc23 | 2.492430 |
| C6 | C7 | 1.403455 |
| C6 | Sc23 | 2.510362 |
| C7 | H8 | 1.090756 |
| C7 | C9 | 1.383853 |
| C9 | H10 | 1.091181 |
| C9 | C11 | 1.400501 |
| C11 | H12 | 1.092439 |
| C11 | C13 | 1.381847 |
| C13 | H14 | 1.092694 |
| C15 | H16 | 1.102690 |
| C15 | H18 | 1.102121 |
| C15 | H17 | 1.100118 |
| C19 | H22 | 1.103113 |
| C19 | H20 | 1.095678 |
| C19 | H21 | 1.099395 |
| Sc23 | C45 | 2.206802 |
| Sc23 | C43 | 2.549864 |
| Sc23 | C30 | 2.297619 |
| Sc23 | N26 | 2.188194 |
| C24 | H31 | 1.102801 |
| C24 | C25 | 1.517175 |
| C24 | N26 | 1.472496 |
| C24 | H32 | 1.106575 |
| C25 | H34 | 1.100595 |
| C25 | C27 | 1.522486 |
| C25 | H33 | 1.103592 |
| N26 | C29 | 1.474419 |
| N26 | C30 | 1.442795 |
| C27 | H36 | 1.103507 |
| C27 | H35 | 1.100250 |
| C27 | C28 | 1.522129 |
| C28 | H38 | 1.099705 |
| C28 | C29 | 1.518349 |
| C28 | H37 | 1.101367 |
| C29 | H40 | 1.107606 |
| C29 | H39 | 1.106146 |
| C30 | H42 | 1.102716 |
| C30 | H41 | 1.098208 |
| C43 | C45 | 1.414019 |
| C43 | C48 | 1.502700 |
| C43 | H44 | 1.097116 |
| C45 | H46 | 1.097531 |
| C45 | H47 | 1.097825 |
| C48 | H50 | 1.101755 |
| C48 | H49 | 1.098500 |
| C48 | H51 | 1.101437 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18043561 | Eh |
| Nuclear Repulsion | 2189.81134655 | Eh |
| Electronic Energy | -3761.99178216 | Eh |
| One Electron Energy | -6473.08239649 | Eh |
| Two Electron Energy | 2711.09061432 | Eh |
| Potential Energy | -3133.97853260 | Eh |
| Kinetic Energy | 1561.79809699 | Eh |
| Virial Ratio | 2.00664768 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.46605 | -2.74915 | -0.28310 |
| y | -13.69908 | 12.78672 | -0.91236 |
| z | 5.99055 | -4.95183 | 1.03872 |
| μ [Debye] | 3.58699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18043561 | Eh |
| Dispersion correction | -0.06557297 | Eh |
| Final Single Point Energy | -1572.24600858 | Eh |
| Nuclear Repulsion | 2189.81134655 | Eh |
| Zero point vibrational energy | 0.45108006 | Eh |
| Total enthalpy | -1571.77162007 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0337897 | Eh |
| Rotational entropy | 0.01619961 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07050528 | Eh |
| Final Gibbs free energy | -1571.84212536 | Eh |
Report data
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