GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/QCI_HEV_freq reaction-1-qci-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472718 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.333002 |
| N1 | C16 | 1.463484 |
| N1 | C20 | 1.473490 |
| N1 | C7 | 1.446401 |
| N2 | Sc45 | 2.388925 |
| N2 | C41 | 1.467529 |
| N2 | C28 | 1.442862 |
| N2 | C37 | 1.472368 |
| C3 | Sc45 | 2.247897 |
| C3 | C6 | 1.463209 |
| C3 | H5 | 1.097588 |
| C3 | H4 | 1.098667 |
| C6 | C7 | 1.425125 |
| C6 | C14 | 1.415778 |
| C7 | C8 | 1.402728 |
| C8 | H9 | 1.090031 |
| C8 | C10 | 1.386678 |
| C10 | H11 | 1.091657 |
| C10 | C12 | 1.400469 |
| C12 | C14 | 1.383877 |
| C12 | H13 | 1.092262 |
| C14 | H15 | 1.092450 |
| C16 | H18 | 1.097022 |
| C16 | H17 | 1.103185 |
| C16 | H19 | 1.096664 |
| C20 | H22 | 1.097337 |
| C20 | H21 | 1.094099 |
| C20 | H23 | 1.102966 |
| C24 | Sc45 | 2.433615 |
| C24 | C27 | 1.481885 |
| C24 | H25 | 1.098249 |
| C24 | H26 | 1.098346 |
| C24 | H64 | 1.396127 |
| C27 | C28 | 1.424444 |
| C27 | C35 | 1.412027 |
| C28 | C29 | 1.404145 |
| C29 | C31 | 1.385837 |
| C29 | H30 | 1.089436 |
| C31 | C33 | 1.398147 |
| C31 | H32 | 1.091604 |
| C33 | H34 | 1.092032 |
| C33 | C35 | 1.384413 |
| C35 | H36 | 1.092746 |
| C37 | H38 | 1.097890 |
| C37 | H39 | 1.093626 |
| C37 | H40 | 1.102937 |
| C41 | H44 | 1.103442 |
| C41 | H42 | 1.093550 |
| C41 | H43 | 1.097412 |
| Sc45 | H64 | 1.901541 |
| Sc45 | C52 | 2.283453 |
| Sc45 | N48 | 2.246371 |
| C46 | N48 | 1.470172 |
| C46 | H53 | 1.100407 |
| C46 | H54 | 1.108274 |
| C46 | C47 | 1.518061 |
| C47 | H55 | 1.102271 |
| C47 | C49 | 1.522936 |
| C47 | H56 | 1.100888 |
| N48 | C51 | 1.471898 |
| N48 | C52 | 1.458657 |
| C49 | H58 | 1.103791 |
| C49 | C50 | 1.522760 |
| C49 | H57 | 1.100187 |
| C50 | H59 | 1.104181 |
| C50 | H60 | 1.100454 |
| C50 | C51 | 1.515690 |
| C51 | H62 | 1.107688 |
| C51 | H61 | 1.097011 |
| C52 | H65 | 1.101461 |
| C52 | H63 | 1.098671 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26742892 | Eh |
| Nuclear Repulsion | 3438.12749836 | Eh |
| Electronic Energy | -5297.39492728 | Eh |
| One Electron Energy | -9346.18639381 | Eh |
| Two Electron Energy | 4048.79146653 | Eh |
| Potential Energy | -3704.96668315 | Eh |
| Kinetic Energy | 1845.69925423 | Eh |
| Virial Ratio | 2.00735124 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.75229 | 7.19169 | 0.43941 |
| y | -10.42748 | 9.81640 | -0.61109 |
| z | 2.68737 | -2.09565 | 0.59172 |
| μ [Debye] | 2.43355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26742892 | Eh |
| Dispersion correction | -0.09750797 | Eh |
| Final Single Point Energy | -1859.36493689 | Eh |
| Nuclear Repulsion | 3438.12749836 | Eh |
| Zero point vibrational energy | 0.57179734 | Eh |
| Total enthalpy | -1858.76428371 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04283149 | Eh |
| Rotational entropy | 0.01677805 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08048787 | Eh |
| Final Gibbs free energy | -1858.84477158 | Eh |
Report data
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