GENERAL INFO
| Title: | /main_benchmark/double_ended_runs/IDPP_TS_H reaction-1-idpptsh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472796 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Sc45 | 2.333748 |
| N1 | C16 | 1.463352 |
| N1 | C20 | 1.473493 |
| N1 | C7 | 1.446269 |
| N2 | Sc45 | 2.389410 |
| N2 | C41 | 1.467741 |
| N2 | C28 | 1.443104 |
| N2 | C37 | 1.472345 |
| C3 | Sc45 | 2.249890 |
| C3 | C6 | 1.461790 |
| C3 | H5 | 1.097350 |
| C3 | H4 | 1.098393 |
| C6 | C7 | 1.425609 |
| C6 | C14 | 1.416089 |
| C7 | C8 | 1.402936 |
| C8 | H9 | 1.090174 |
| C8 | C10 | 1.386550 |
| C10 | H11 | 1.091530 |
| C10 | C12 | 1.400804 |
| C12 | C14 | 1.383459 |
| C12 | H13 | 1.092338 |
| C14 | H15 | 1.092492 |
| C16 | H18 | 1.097088 |
| C16 | H17 | 1.103145 |
| C16 | H19 | 1.096395 |
| C20 | H22 | 1.097328 |
| C20 | H21 | 1.093972 |
| C20 | H23 | 1.102875 |
| C24 | Sc45 | 2.430392 |
| C24 | C27 | 1.482314 |
| C24 | H25 | 1.097991 |
| C24 | H26 | 1.098770 |
| C24 | H64 | 1.394266 |
| C27 | C28 | 1.423964 |
| C27 | C35 | 1.412187 |
| C28 | C29 | 1.404031 |
| C29 | C31 | 1.385891 |
| C29 | H30 | 1.089273 |
| C31 | C33 | 1.398046 |
| C31 | H32 | 1.091610 |
| C33 | H34 | 1.092173 |
| C33 | C35 | 1.384573 |
| C35 | H36 | 1.092901 |
| C37 | H38 | 1.097912 |
| C37 | H39 | 1.093648 |
| C37 | H40 | 1.102917 |
| C41 | H44 | 1.103482 |
| C41 | H42 | 1.093431 |
| C41 | H43 | 1.097436 |
| Sc45 | H64 | 1.900800 |
| Sc45 | C52 | 2.286269 |
| Sc45 | N48 | 2.245969 |
| C46 | N48 | 1.470266 |
| C46 | H53 | 1.100495 |
| C46 | H54 | 1.108326 |
| C46 | C47 | 1.518093 |
| C47 | H55 | 1.102310 |
| C47 | C49 | 1.522951 |
| C47 | H56 | 1.100912 |
| N48 | C51 | 1.471980 |
| N48 | C52 | 1.458762 |
| C49 | H58 | 1.103819 |
| C49 | C50 | 1.522776 |
| C49 | H57 | 1.100307 |
| C50 | C51 | 1.515436 |
| C50 | H59 | 1.104070 |
| C50 | H60 | 1.100476 |
| C51 | H61 | 1.097284 |
| C51 | H62 | 1.107633 |
| C52 | H63 | 1.098433 |
| C52 | H65 | 1.101751 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.19023036 | Eh |
| Nuclear Repulsion | 3398.05000623 | Eh |
| Electronic Energy | -5257.24023660 | Eh |
| One Electron Energy | -9265.65903361 | Eh |
| Two Electron Energy | 4008.41879701 | Eh |
| Potential Energy | -3704.35611389 | Eh |
| Kinetic Energy | 1845.16588353 | Eh |
| Virial Ratio | 2.00760059 |
IR spectrum / Vibrational frequencies
Selected frequency :
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.82493 | 7.24855 | 0.42362 |
| y | -10.30020 | 9.68238 | -0.61782 |
| z | 2.82009 | -2.22383 | 0.59626 |
| μ [Debye] | 2.43360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.19023036 | Eh |
| Dispersion correction | -0.0974774 | Eh |
| Final Single Point Energy | -1859.36496155 | Eh |
| Nuclear Repulsion | 3398.05000623 | Eh |
| Zero point vibrational energy | 0.56666254 | Eh |
| Total enthalpy | -1858.69032044 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04577419 | Eh |
| Rotational entropy | 0.01681383 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08346635 | Eh |
| Final Gibbs free energy | -1858.77378679 | Eh |
Report data
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