GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/DNEB_HEV_freq reaction-3-dneb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472660
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C8H12N2Ti
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H16 1.088263
C1 C2 1.413033
C1 C5 1.416043
C1 Ti6 2.377674
C2 C3 1.417757
C2 H13 1.090163
C2 Ti6 2.426281
C3 H12 1.089533
C3 C4 1.413060
C4 H14 1.089031
C4 C5 1.418153
C4 Ti6 2.397810
C5 H15 1.088960
C5 Ti6 2.346477
Ti6 C7 2.367568
Ti6 N10 1.694682
Ti6 N11 1.898794
C7 H21 1.093414
C7 C8 1.342206
C7 H17 1.093204
C8 C9 1.313135
C9 H23 1.089760
C9 H22 1.095619
N10 H18 1.018694
N11 H19 1.016148
N11 H20 1.015784

Total SCF energy

Value Units
Total Energy -1269.92130795 Eh
Nuclear Repulsion 833.37204089 Eh
Electronic Energy -2103.29334884 Eh
One Electron Energy -3390.13696938 Eh
Two Electron Energy 1286.84362055 Eh
Potential Energy -2533.93727639 Eh
Kinetic Energy 1264.01596844 Eh
Virial Ratio 2.00467189

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.25819 1.78806 -0.47014
y -1.60423 1.56522 -0.03902
z 2.37168 -1.95462 0.41706
μ [Debye] 1.60050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92130795 Eh
Dispersion correction -0.0258374 Eh
Final Single Point Energy -1269.94714534 Eh
Nuclear Repulsion 833.37204089 Eh
Zero point vibrational energy 0.18139762 Eh
Total enthalpy -1269.75244851 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01604609 Eh
Rotational entropy 0.01432992 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.0501116 Eh
Final Gibbs free energy -1269.80256011 Eh

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