GENERAL INFO
| Title: | /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-1-dneb-freq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472658 |
| 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 | 2.332102 |
| N1 | C16 | 1.463449 |
| N1 | C20 | 1.473308 |
| N1 | C7 | 1.446355 |
| N2 | Sc45 | 2.390523 |
| N2 | C41 | 1.467621 |
| N2 | C28 | 1.442859 |
| N2 | C37 | 1.472495 |
| C3 | Sc45 | 2.248522 |
| C3 | C6 | 1.463245 |
| C3 | H5 | 1.097625 |
| C3 | H4 | 1.098643 |
| C6 | C7 | 1.425385 |
| C6 | C14 | 1.415820 |
| C7 | C8 | 1.402682 |
| C8 | H9 | 1.090664 |
| C8 | C10 | 1.386413 |
| C10 | H11 | 1.091459 |
| C10 | C12 | 1.400872 |
| C12 | C14 | 1.384252 |
| C12 | H13 | 1.091960 |
| C14 | H15 | 1.092043 |
| C16 | H18 | 1.096997 |
| C16 | H17 | 1.103153 |
| C16 | H19 | 1.096570 |
| C20 | H22 | 1.097250 |
| C20 | H21 | 1.094126 |
| C20 | H23 | 1.102990 |
| C24 | Sc45 | 2.433698 |
| C24 | C27 | 1.481787 |
| C24 | H25 | 1.098323 |
| C24 | H26 | 1.098342 |
| C24 | H64 | 1.395271 |
| C27 | C28 | 1.424423 |
| C27 | C35 | 1.412073 |
| C28 | C29 | 1.403981 |
| C29 | C31 | 1.385671 |
| C29 | H30 | 1.089490 |
| C31 | C33 | 1.398191 |
| C31 | H32 | 1.091660 |
| C33 | H34 | 1.092066 |
| C33 | C35 | 1.384484 |
| C35 | H36 | 1.092470 |
| C37 | H38 | 1.097802 |
| C37 | H39 | 1.093858 |
| C37 | H40 | 1.102921 |
| C41 | H44 | 1.103347 |
| C41 | H42 | 1.093644 |
| C41 | H43 | 1.097417 |
| Sc45 | H64 | 1.901480 |
| Sc45 | C52 | 2.283687 |
| Sc45 | N48 | 2.246265 |
| C46 | N48 | 1.470351 |
| C46 | H53 | 1.100356 |
| C46 | H54 | 1.108242 |
| C46 | C47 | 1.518111 |
| C47 | H55 | 1.102229 |
| C47 | C49 | 1.522803 |
| C47 | H56 | 1.100884 |
| N48 | C51 | 1.471741 |
| N48 | C52 | 1.458607 |
| C49 | H58 | 1.103834 |
| C49 | C50 | 1.522750 |
| C49 | H57 | 1.100198 |
| C50 | H59 | 1.104276 |
| C50 | H60 | 1.100293 |
| C50 | C51 | 1.515543 |
| C51 | H62 | 1.107703 |
| C51 | H61 | 1.097222 |
| C52 | H65 | 1.101261 |
| C52 | H63 | 1.098674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.26744427 | Eh |
| Nuclear Repulsion | 3437.97978515 | Eh |
| Electronic Energy | -5297.24722941 | Eh |
| One Electron Energy | -9345.88877875 | Eh |
| Two Electron Energy | 4048.64154933 | Eh |
| Potential Energy | -3704.96545050 | Eh |
| Kinetic Energy | 1845.69800624 | Eh |
| Virial Ratio | 2.00735193 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.74990 | 7.18531 | 0.43540 |
| y | -10.43543 | 9.82648 | -0.60895 |
| z | 2.70848 | -2.11652 | 0.59196 |
| μ [Debye] | 2.42580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.26744427 | Eh |
| Dispersion correction | -0.0974965 | Eh |
| Final Single Point Energy | -1859.36494077 | Eh |
| Nuclear Repulsion | 3437.97978515 | Eh |
| Zero point vibrational energy | 0.57179692 | Eh |
| Total enthalpy | -1858.76428549 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04283386 | Eh |
| Rotational entropy | 0.01677812 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.08049031 | Eh |
| Final Gibbs free energy | -1858.8447758 | Eh |
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