GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/ts_optimisation reaction-2-ts-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472313 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C18H30N2Sc |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.455598 |
| N1 | C19 | 1.467717 |
| N1 | C15 | 1.463959 |
| N1 | Sc23 | 2.246187 |
| C2 | H4 | 1.095409 |
| C2 | C5 | 1.465213 |
| C2 | H3 | 1.100091 |
| C2 | Sc23 | 2.203847 |
| C5 | C6 | 1.428075 |
| C5 | C13 | 1.415795 |
| C5 | Sc23 | 2.489641 |
| C6 | C7 | 1.403754 |
| C6 | Sc23 | 2.506155 |
| C7 | H8 | 1.090501 |
| C7 | C9 | 1.384128 |
| C9 | H10 | 1.091426 |
| C9 | C11 | 1.400661 |
| C11 | H12 | 1.092232 |
| C11 | C13 | 1.382141 |
| C13 | H14 | 1.092480 |
| C15 | H16 | 1.102752 |
| C15 | H18 | 1.102575 |
| C15 | H17 | 1.099796 |
| C19 | H22 | 1.102816 |
| C19 | H20 | 1.096117 |
| C19 | H21 | 1.099371 |
| Sc23 | C45 | 2.208083 |
| Sc23 | C43 | 2.551265 |
| Sc23 | C30 | 2.294446 |
| Sc23 | N26 | 2.187337 |
| C24 | H31 | 1.101958 |
| C24 | C25 | 1.517444 |
| C24 | N26 | 1.471994 |
| C24 | H32 | 1.106934 |
| C25 | H34 | 1.100530 |
| C25 | C27 | 1.522480 |
| C25 | H33 | 1.103813 |
| N26 | C29 | 1.473971 |
| N26 | C30 | 1.443427 |
| C27 | H36 | 1.104026 |
| C27 | H35 | 1.099933 |
| C27 | C28 | 1.522159 |
| C28 | H38 | 1.100301 |
| C28 | C29 | 1.518429 |
| C28 | H37 | 1.101508 |
| C29 | H40 | 1.107819 |
| C29 | H39 | 1.105722 |
| C30 | H42 | 1.103179 |
| C30 | H41 | 1.097563 |
| C43 | C45 | 1.414394 |
| C43 | C48 | 1.502824 |
| C43 | H44 | 1.095956 |
| C45 | H46 | 1.096840 |
| C45 | H47 | 1.097690 |
| C48 | H50 | 1.100819 |
| C48 | H49 | 1.098887 |
| C48 | H51 | 1.101506 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17818026 | Eh |
| Nuclear Repulsion | 2180.14723520 | Eh |
| Electronic Energy | -3752.32541546 | Eh |
| One Electron Energy | -6453.92070119 | Eh |
| Two Electron Energy | 2701.59528573 | Eh |
| Potential Energy | -3133.35768144 | Eh |
| Kinetic Energy | 1561.17950118 | Eh |
| Virial Ratio | 2.00704511 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.44717 | -2.74169 | -0.29452 |
| y | -13.66793 | 12.75941 | -0.90851 |
| z | 6.01050 | -4.97013 | 1.04038 |
| μ [Debye] | 3.58971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17818026 | Eh |
| Dispersion correction | -0.06565975 | Eh |
| Final Single Point Energy | -1572.24604605 | Eh |
| Nuclear Repulsion | 2180.1472352 | Eh |
| Zero point vibrational energy | 0.45103534 | Eh |
| Total enthalpy | -1571.77165106 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03377812 | Eh |
| Rotational entropy | 0.01619697 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07049107 | Eh |
| Final Gibbs free energy | -1571.8399932 | Eh |
Report data
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