GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-2-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472719 |
| 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 | C6 | 1.455671 |
| N1 | C19 | 1.467891 |
| N1 | C15 | 1.463806 |
| N1 | Sc23 | 2.248369 |
| C2 | H4 | 1.095686 |
| C2 | C5 | 1.465421 |
| C2 | H3 | 1.100509 |
| C2 | Sc23 | 2.201125 |
| C5 | C6 | 1.427308 |
| C5 | C13 | 1.415718 |
| C5 | Sc23 | 2.495192 |
| C6 | C7 | 1.403335 |
| C6 | Sc23 | 2.513693 |
| C7 | H8 | 1.090611 |
| C7 | C9 | 1.384123 |
| C9 | H10 | 1.091497 |
| C9 | C11 | 1.400383 |
| C11 | H12 | 1.092690 |
| C11 | C13 | 1.381963 |
| C13 | H14 | 1.092553 |
| C15 | H16 | 1.102803 |
| C15 | H18 | 1.102646 |
| C15 | H17 | 1.099836 |
| C19 | H22 | 1.103056 |
| C19 | H20 | 1.096262 |
| C19 | H21 | 1.099275 |
| Sc23 | C45 | 2.208080 |
| Sc23 | C43 | 2.551710 |
| Sc23 | C30 | 2.298691 |
| Sc23 | N26 | 2.187293 |
| C24 | N26 | 1.472338 |
| C24 | C25 | 1.517385 |
| C24 | H31 | 1.102183 |
| C24 | H32 | 1.106765 |
| C25 | H34 | 1.100549 |
| C25 | C27 | 1.522466 |
| C25 | H33 | 1.103835 |
| N26 | C29 | 1.474260 |
| N26 | C30 | 1.443283 |
| C27 | H36 | 1.104004 |
| C27 | H35 | 1.099970 |
| C27 | C28 | 1.521992 |
| C28 | H38 | 1.100320 |
| C28 | C29 | 1.518585 |
| C28 | H37 | 1.101253 |
| C29 | H40 | 1.107650 |
| C29 | H39 | 1.106175 |
| C30 | H42 | 1.103086 |
| C30 | H41 | 1.097571 |
| C43 | C45 | 1.413656 |
| C43 | C48 | 1.503095 |
| C43 | H44 | 1.096673 |
| C45 | H46 | 1.097268 |
| C45 | H47 | 1.097801 |
| C48 | H50 | 1.100761 |
| C48 | H49 | 1.098626 |
| C48 | H51 | 1.101419 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1572.18043909 | Eh |
| Nuclear Repulsion | 2189.53137630 | Eh |
| Electronic Energy | -3761.71181539 | Eh |
| One Electron Energy | -6472.52113805 | Eh |
| Two Electron Energy | 2710.80932266 | Eh |
| Potential Energy | -3133.97285310 | Eh |
| Kinetic Energy | 1561.79241402 | Eh |
| Virial Ratio | 2.00665135 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.46845 | -2.74541 | -0.27696 |
| y | -13.70619 | 12.79437 | -0.91182 |
| z | 5.98677 | -4.94687 | 1.03990 |
| μ [Debye] | 3.58521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1572.18043909 | Eh |
| Dispersion correction | -0.06556051 | Eh |
| Final Single Point Energy | -1572.2459996 | Eh |
| Nuclear Repulsion | 2189.5313763 | Eh |
| Zero point vibrational energy | 0.45104135 | Eh |
| Total enthalpy | -1571.77164346 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03380609 | Eh |
| Rotational entropy | 0.01620025 | Eh |
| Translational entropy | 0.02051597 | Eh |
| Final entropy | 0.07052231 | Eh |
| Final Gibbs free energy | -1571.84216577 | Eh |
Report data
This HTML file
