GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DHS_TS_H_freq reaction-1-dhs-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472556 |
| 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 | 2.333993 |
| N1 | C16 | 1.463405 |
| N1 | C20 | 1.473481 |
| N1 | C7 | 1.446292 |
| N2 | Sc45 | 2.389460 |
| N2 | C41 | 1.467736 |
| N2 | C28 | 1.443139 |
| N2 | C37 | 1.472356 |
| C3 | Sc45 | 2.249327 |
| C3 | C6 | 1.462123 |
| C3 | H5 | 1.097405 |
| C3 | H4 | 1.098436 |
| C6 | C7 | 1.425477 |
| C6 | C14 | 1.416002 |
| C7 | C8 | 1.402849 |
| C8 | H9 | 1.090169 |
| C8 | C10 | 1.386612 |
| C10 | H11 | 1.091534 |
| C10 | C12 | 1.400744 |
| C12 | C14 | 1.383537 |
| C12 | H13 | 1.092338 |
| C14 | H15 | 1.092506 |
| C16 | H18 | 1.097066 |
| C16 | H17 | 1.103145 |
| C16 | H19 | 1.096409 |
| C20 | H22 | 1.097316 |
| C20 | H21 | 1.093970 |
| C20 | H23 | 1.102880 |
| C24 | Sc45 | 2.431644 |
| C24 | C27 | 1.482231 |
| C24 | H25 | 1.098220 |
| C24 | H26 | 1.098455 |
| C24 | H64 | 1.394146 |
| C27 | C28 | 1.424239 |
| C27 | C35 | 1.412199 |
| C28 | C29 | 1.404042 |
| C29 | C31 | 1.385888 |
| C29 | H30 | 1.089297 |
| C31 | C33 | 1.398109 |
| C31 | H32 | 1.091609 |
| C33 | H34 | 1.092176 |
| C33 | C35 | 1.384581 |
| C35 | H36 | 1.092897 |
| C37 | H38 | 1.097904 |
| C37 | H39 | 1.093649 |
| C37 | H40 | 1.102913 |
| C41 | H44 | 1.103484 |
| C41 | H42 | 1.093451 |
| C41 | H43 | 1.097483 |
| Sc45 | H64 | 1.900064 |
| Sc45 | C52 | 2.285546 |
| Sc45 | N48 | 2.246699 |
| C46 | N48 | 1.470213 |
| C46 | H53 | 1.100489 |
| C46 | H54 | 1.108334 |
| C46 | C47 | 1.518163 |
| C47 | H55 | 1.102340 |
| C47 | C49 | 1.522956 |
| C47 | H56 | 1.100915 |
| N48 | C51 | 1.471975 |
| N48 | C52 | 1.458890 |
| C49 | H58 | 1.103816 |
| C49 | C50 | 1.522783 |
| C49 | H57 | 1.100312 |
| C50 | H59 | 1.104102 |
| C50 | H60 | 1.100480 |
| C50 | C51 | 1.515450 |
| C51 | H62 | 1.107636 |
| C51 | H61 | 1.097302 |
| C52 | H65 | 1.101549 |
| C52 | H63 | 1.098436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26749627 | Eh |
| Nuclear Repulsion | 3437.85428717 | Eh |
| Electronic Energy | -5297.12178344 | Eh |
| One Electron Energy | -9345.64282209 | Eh |
| Two Electron Energy | 4048.52103865 | Eh |
| Potential Energy | -3704.96236162 | Eh |
| Kinetic Energy | 1845.69486535 | Eh |
| Virial Ratio | 2.00735367 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.82606 | 7.25046 | 0.42440 |
| y | -10.31316 | 9.69601 | -0.61714 |
| z | 2.82835 | -2.23159 | 0.59676 |
| μ [Debye] | 2.43416 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26749627 | Eh |
| Dispersion correction | -0.09747138 | Eh |
| Final Single Point Energy | -1859.36496765 | Eh |
| Nuclear Repulsion | 3437.85428717 | Eh |
| Zero point vibrational energy | 0.57179631 | Eh |
| Total enthalpy | -1858.76430977 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0428493 | Eh |
| Rotational entropy | 0.01677778 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08050542 | Eh |
| Final Gibbs free energy | -1858.84481519 | Eh |
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