GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-2-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472797 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467686 |
| N1 | C6 | 1.455536 |
| N1 | C15 | 1.463952 |
| N1 | Sc23 | 2.246220 |
| C2 | H4 | 1.095418 |
| C2 | C5 | 1.465210 |
| C2 | H3 | 1.100131 |
| C2 | Sc23 | 2.203936 |
| C5 | C13 | 1.415828 |
| C5 | C6 | 1.428110 |
| C5 | Sc23 | 2.489268 |
| C6 | C7 | 1.403753 |
| C6 | Sc23 | 2.505712 |
| C7 | H8 | 1.090508 |
| C7 | C9 | 1.384115 |
| C9 | C11 | 1.400673 |
| C9 | H10 | 1.091416 |
| C11 | C13 | 1.382132 |
| C11 | H12 | 1.092237 |
| C13 | H14 | 1.092488 |
| C15 | H16 | 1.102754 |
| C15 | H18 | 1.102627 |
| C15 | H17 | 1.099841 |
| C19 | H22 | 1.102829 |
| C19 | H20 | 1.096043 |
| C19 | H21 | 1.099330 |
| Sc23 | C45 | 2.208110 |
| Sc23 | C43 | 2.551316 |
| Sc23 | C30 | 2.294452 |
| Sc23 | N26 | 2.187447 |
| C24 | H31 | 1.101947 |
| C24 | C25 | 1.517449 |
| C24 | N26 | 1.471986 |
| C24 | H32 | 1.106928 |
| C25 | H34 | 1.100528 |
| C25 | C27 | 1.522488 |
| C25 | H33 | 1.103815 |
| N26 | C29 | 1.473952 |
| N26 | C30 | 1.443438 |
| C27 | H36 | 1.104033 |
| C27 | H35 | 1.099942 |
| C27 | C28 | 1.522162 |
| C28 | H38 | 1.100322 |
| C28 | C29 | 1.518446 |
| C28 | H37 | 1.101535 |
| C29 | H40 | 1.107825 |
| C29 | H39 | 1.105736 |
| C30 | H42 | 1.103145 |
| C30 | H41 | 1.097553 |
| C43 | C45 | 1.414351 |
| C43 | C48 | 1.502802 |
| C43 | H44 | 1.095960 |
| C45 | H46 | 1.096806 |
| C45 | H47 | 1.097698 |
| C48 | H50 | 1.100810 |
| C48 | H49 | 1.098897 |
| C48 | H51 | 1.101516 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.15905852 | Eh |
| Nuclear Repulsion | 2183.89384478 | Eh |
| Electronic Energy | -3756.05290330 | Eh |
| One Electron Energy | -6461.17262853 | Eh |
| Two Electron Energy | 2705.11972524 | Eh |
| Potential Energy | -3133.81963859 | Eh |
| Kinetic Energy | 1561.66058007 | Eh |
| Virial Ratio | 2.00672264 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.41975 | -2.72120 | -0.30144 |
| y | -13.64324 | 12.73718 | -0.90606 |
| z | 6.08733 | -5.04751 | 1.03982 |
| μ [Debye] | 3.58839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.15905852 | Eh |
| Dispersion correction | -0.0656627 | Eh |
| Final Single Point Energy | -1572.24605109 | Eh |
| Nuclear Repulsion | 2183.89384478 | Eh |
| Zero point vibrational energy | 0.44945417 | Eh |
| Total enthalpy | -1571.75203039 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03379158 | Eh |
| Rotational entropy | 0.01620093 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07050849 | Eh |
| Final Gibbs free energy | -1571.82253888 | Eh |
Report data
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