GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-2-idpptsh-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472689 |
| 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 | C19 | 1.467716 |
| N1 | C6 | 1.455526 |
| N1 | C15 | 1.463940 |
| N1 | Sc23 | 2.246267 |
| C2 | H4 | 1.095395 |
| C2 | C5 | 1.465207 |
| C2 | H3 | 1.100088 |
| C2 | Sc23 | 2.203946 |
| C5 | C13 | 1.415817 |
| C5 | C6 | 1.428111 |
| C5 | Sc23 | 2.489204 |
| C6 | C7 | 1.403761 |
| C6 | Sc23 | 2.505634 |
| C7 | H8 | 1.090501 |
| C7 | C9 | 1.384117 |
| C9 | C11 | 1.400666 |
| C9 | H10 | 1.091428 |
| C11 | C13 | 1.382133 |
| C11 | H12 | 1.092234 |
| C13 | H14 | 1.092481 |
| C15 | H16 | 1.102751 |
| C15 | H18 | 1.102559 |
| C15 | H17 | 1.099764 |
| C19 | H22 | 1.102809 |
| C19 | H20 | 1.096152 |
| C19 | H21 | 1.099398 |
| Sc23 | C45 | 2.208070 |
| Sc23 | C43 | 2.551346 |
| Sc23 | C30 | 2.294576 |
| Sc23 | N26 | 2.187391 |
| C24 | H31 | 1.101952 |
| C24 | C25 | 1.517446 |
| C24 | N26 | 1.471987 |
| C24 | H32 | 1.106938 |
| C25 | H34 | 1.100529 |
| C25 | C27 | 1.522477 |
| C25 | H33 | 1.103820 |
| N26 | C29 | 1.473953 |
| N26 | C30 | 1.443451 |
| C27 | H36 | 1.104023 |
| C27 | H35 | 1.099931 |
| C27 | C28 | 1.522163 |
| C28 | H38 | 1.100283 |
| C28 | C29 | 1.518425 |
| C28 | H37 | 1.101516 |
| C29 | H40 | 1.107813 |
| C29 | H39 | 1.105751 |
| C30 | H42 | 1.103166 |
| C30 | H41 | 1.097578 |
| C43 | C45 | 1.414340 |
| C43 | C48 | 1.502838 |
| C43 | H44 | 1.095949 |
| C45 | H46 | 1.096798 |
| C45 | H47 | 1.097686 |
| C48 | H50 | 1.100822 |
| C48 | H49 | 1.098872 |
| C48 | H51 | 1.101505 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18038841 | Eh |
| Nuclear Repulsion | 2190.90132831 | Eh |
| Electronic Energy | -3763.08171672 | Eh |
| One Electron Energy | -6475.23963534 | Eh |
| Two Electron Energy | 2712.15791862 | Eh |
| Potential Energy | -3133.97234610 | Eh |
| Kinetic Energy | 1561.79195769 | Eh |
| Virial Ratio | 2.00665161 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.41975 | -2.72119 | -0.30144 |
| y | -13.64324 | 12.73717 | -0.90607 |
| z | 6.08733 | -5.04752 | 1.03982 |
| μ [Debye] | 3.58839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18038841 | Eh |
| Dispersion correction | -0.0656627 | Eh |
| Final Single Point Energy | -1572.24605111 | Eh |
| Nuclear Repulsion | 2190.90132831 | Eh |
| Zero point vibrational energy | 0.45103666 | Eh |
| Total enthalpy | -1571.77169686 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03377957 | Eh |
| Rotational entropy | 0.01619679 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07049233 | Eh |
| Final Gibbs free energy | -1571.84218919 | Eh |
Report data
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