GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-2-nebtsh-4-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/492609 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik: Duarte, Fernanda: Buttar, David |
| Formula: | C18H30N2Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C19 | 1.467667 |
| N1 | C6 | 1.455551 |
| N1 | C15 | 1.463954 |
| N1 | Sc23 | 2.246284 |
| C2 | H4 | 1.095383 |
| C2 | C5 | 1.465210 |
| C2 | H3 | 1.100070 |
| C2 | Sc23 | 2.203847 |
| C5 | C13 | 1.415809 |
| C5 | C6 | 1.428079 |
| C5 | Sc23 | 2.489382 |
| C6 | C7 | 1.403760 |
| C6 | Sc23 | 2.505831 |
| C7 | H8 | 1.090490 |
| C7 | C9 | 1.384143 |
| C9 | C11 | 1.400651 |
| C9 | H10 | 1.091443 |
| C11 | C13 | 1.382150 |
| C11 | H12 | 1.092250 |
| C13 | H14 | 1.092472 |
| C15 | H16 | 1.102765 |
| C15 | H18 | 1.102697 |
| C15 | H17 | 1.099915 |
| C19 | H22 | 1.102819 |
| C19 | H20 | 1.096053 |
| C19 | H21 | 1.099302 |
| Sc23 | C45 | 2.208030 |
| Sc23 | C43 | 2.551291 |
| Sc23 | C30 | 2.294604 |
| Sc23 | N26 | 2.187407 |
| C24 | H31 | 1.102008 |
| C24 | C25 | 1.517470 |
| C24 | N26 | 1.472008 |
| C24 | H32 | 1.107000 |
| C25 | H34 | 1.100535 |
| C25 | C27 | 1.522511 |
| C25 | H33 | 1.103852 |
| N26 | C29 | 1.473973 |
| N26 | C30 | 1.443454 |
| C27 | H36 | 1.104054 |
| C27 | H35 | 1.099949 |
| C27 | C28 | 1.522158 |
| C28 | H38 | 1.100301 |
| C28 | C29 | 1.518420 |
| C28 | H37 | 1.101527 |
| C29 | H40 | 1.107824 |
| C29 | H39 | 1.105720 |
| C30 | H42 | 1.103142 |
| C30 | H41 | 1.097546 |
| C43 | C45 | 1.414375 |
| C43 | C48 | 1.502804 |
| C43 | H44 | 1.095949 |
| C45 | H46 | 1.096837 |
| C45 | H47 | 1.097684 |
| C48 | H50 | 1.100800 |
| C48 | H49 | 1.098929 |
| C48 | H51 | 1.101544 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18039025 | Eh |
| Nuclear Repulsion | 2190.85008627 | Eh |
| Electronic Energy | -3763.03047652 | Eh |
| One Electron Energy | -6475.13851481 | Eh |
| Two Electron Energy | 2712.10803828 | Eh |
| Potential Energy | -3133.97198258 | Eh |
| Kinetic Energy | 1561.79159233 | Eh |
| Virial Ratio | 2.00665185 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42853 | -2.72751 | -0.29898 |
| y | -13.64470 | 12.73873 | -0.90597 |
| z | 6.07405 | -5.03306 | 1.04100 |
| μ [Debye] | 3.58911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18039025 | Eh |
| Dispersion correction | -0.06565924 | Eh |
| Final Single Point Energy | -1572.24604949 | Eh |
| Nuclear Repulsion | 2190.85008627 | Eh |
| Zero point vibrational energy | 0.45103546 | Eh |
| Total enthalpy | -1571.77169846 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03377514 | Eh |
| Rotational entropy | 0.01619691 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07048802 | Eh |
| Final Gibbs free energy | -1571.84218649 | Eh |
Report data
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