GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/GSM_EV_ES_freq reaction-2-gsm-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472629 |
| 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 | 1.468131 |
| N1 | C6 | 1.455589 |
| N1 | C15 | 1.463928 |
| N1 | Sc23 | 2.247941 |
| C2 | H4 | 1.095856 |
| C2 | C5 | 1.466884 |
| C2 | H3 | 1.101042 |
| C2 | Sc23 | 2.201926 |
| C5 | C6 | 1.427724 |
| C5 | C13 | 1.415583 |
| C5 | Sc23 | 2.495033 |
| C6 | C7 | 1.402661 |
| C6 | Sc23 | 2.509907 |
| C7 | H8 | 1.092687 |
| C7 | C9 | 1.383908 |
| C9 | C11 | 1.400770 |
| C9 | H10 | 1.091871 |
| C11 | C13 | 1.382804 |
| C11 | H12 | 1.092203 |
| C13 | H14 | 1.091727 |
| C15 | H16 | 1.103027 |
| C15 | H18 | 1.103455 |
| C15 | H17 | 1.099503 |
| C19 | H20 | 1.095698 |
| C19 | H22 | 1.102722 |
| C19 | H21 | 1.098716 |
| Sc23 | C45 | 2.236764 |
| Sc23 | C30 | 2.308233 |
| Sc23 | N26 | 2.178691 |
| C24 | N26 | 1.469838 |
| C24 | C25 | 1.517734 |
| C24 | H31 | 1.101841 |
| C24 | H32 | 1.107461 |
| C25 | H34 | 1.100537 |
| C25 | C27 | 1.522497 |
| C25 | H33 | 1.103892 |
| N26 | C29 | 1.475172 |
| N26 | C30 | 1.446350 |
| C27 | H36 | 1.104548 |
| C27 | H35 | 1.100008 |
| C27 | C28 | 1.523038 |
| C28 | H38 | 1.100092 |
| C28 | C29 | 1.518445 |
| C28 | H37 | 1.101954 |
| C29 | H39 | 1.106769 |
| C29 | H40 | 1.107231 |
| C30 | H42 | 1.100817 |
| C30 | H41 | 1.097914 |
| C43 | C48 | 1.499941 |
| C43 | C45 | 1.402623 |
| C43 | H44 | 1.095111 |
| C45 | H47 | 1.096268 |
| C45 | H46 | 1.097001 |
| C48 | H50 | 1.100407 |
| C48 | H49 | 1.098295 |
| C48 | H51 | 1.101880 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.17916888 | Eh |
| Nuclear Repulsion | 2191.64666963 | Eh |
| Electronic Energy | -3763.82583851 | Eh |
| One Electron Energy | -6476.75630727 | Eh |
| Two Electron Energy | 2712.93046876 | Eh |
| Potential Energy | -3133.95354117 | Eh |
| Kinetic Energy | 1561.77437229 | Eh |
| Virial Ratio | 2.00666216 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.47979 | -2.68282 | -0.20303 |
| y | -13.10659 | 12.21143 | -0.89517 |
| z | 5.98724 | -4.95510 | 1.03214 |
| μ [Debye] | 3.51086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.17916888 | Eh |
| Dispersion correction | -0.06575615 | Eh |
| Final Single Point Energy | -1572.24492503 | Eh |
| Nuclear Repulsion | 2191.64666963 | Eh |
| Zero point vibrational energy | 0.45092968 | Eh |
| Total enthalpy | -1571.77060959 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03409373 | Eh |
| Rotational entropy | 0.01618908 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07079878 | Eh |
| Final Gibbs free energy | -1571.84140837 | Eh |
Report data
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