GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-2-ieip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472749 |
| 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 | 1.455536 |
| N1 | C19 | 1.467667 |
| N1 | C15 | 1.463863 |
| N1 | Sc23 | 2.246415 |
| C2 | H4 | 1.095472 |
| C2 | C5 | 1.465214 |
| C2 | H3 | 1.100139 |
| C2 | Sc23 | 2.203908 |
| C5 | C6 | 1.428127 |
| C5 | C13 | 1.415833 |
| C5 | Sc23 | 2.489492 |
| C6 | C7 | 1.403751 |
| C6 | Sc23 | 2.505908 |
| C7 | H8 | 1.090552 |
| C7 | C9 | 1.384172 |
| C9 | H10 | 1.091420 |
| C9 | C11 | 1.400724 |
| C11 | H12 | 1.092279 |
| C11 | C13 | 1.382141 |
| C13 | H14 | 1.092535 |
| C15 | H16 | 1.102757 |
| C15 | H18 | 1.102468 |
| C15 | H17 | 1.099703 |
| C19 | H22 | 1.102851 |
| C19 | H20 | 1.096056 |
| C19 | H21 | 1.099303 |
| Sc23 | C45 | 2.208030 |
| Sc23 | C43 | 2.551316 |
| Sc23 | C30 | 2.294545 |
| Sc23 | N26 | 2.187305 |
| C24 | H31 | 1.101964 |
| C24 | C25 | 1.517434 |
| C24 | N26 | 1.471980 |
| C24 | H32 | 1.106947 |
| C25 | H34 | 1.100530 |
| C25 | C27 | 1.522497 |
| C25 | H33 | 1.103828 |
| N26 | C29 | 1.473985 |
| N26 | C30 | 1.443449 |
| C27 | H36 | 1.104035 |
| C27 | H35 | 1.099939 |
| C27 | C28 | 1.522155 |
| C28 | H38 | 1.100311 |
| C28 | C29 | 1.518449 |
| C28 | H37 | 1.101509 |
| C29 | H40 | 1.107825 |
| C29 | H39 | 1.105731 |
| C30 | H42 | 1.103207 |
| C30 | H41 | 1.097612 |
| C43 | C45 | 1.414397 |
| C43 | C48 | 1.502826 |
| C43 | H44 | 1.095941 |
| C45 | H46 | 1.096823 |
| C45 | H47 | 1.097681 |
| C48 | H50 | 1.100794 |
| C48 | H49 | 1.098862 |
| C48 | H51 | 1.101516 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17959335 | Eh |
| Nuclear Repulsion | 2194.18288622 | Eh |
| Electronic Energy | -3766.36247957 | Eh |
| One Electron Energy | -6481.82736812 | Eh |
| Two Electron Energy | 2715.46488855 | Eh |
| Potential Energy | -3133.97165980 | Eh |
| Kinetic Energy | 1561.79206646 | Eh |
| Virial Ratio | 2.00665103 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.46580 | -2.75662 | -0.29082 |
| y | -13.68108 | 12.77007 | -0.91101 |
| z | 5.96546 | -4.92651 | 1.03895 |
| μ [Debye] | 3.58918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17959335 | Eh |
| Dispersion correction | -0.0656603 | Eh |
| Final Single Point Energy | -1572.24604545 | Eh |
| Nuclear Repulsion | 2194.18288622 | Eh |
| Zero point vibrational energy | 0.45113848 | Eh |
| Total enthalpy | -1571.77094353 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03404956 | Eh |
| Rotational entropy | 0.01618725 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07075278 | Eh |
| Final Gibbs free energy | -1571.84169631 | Eh |
Report data
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