GENERAL INFO

Title: C_22_R_1_22_R_1_22_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486955
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20N2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 H13 1.090654
C1 H12 1.089959
C1 C2 1.506149
C1 H14 1.090284
C2 N3 1.514142
C2 H15 1.089799
C2 H16 1.090700
N3 C6 1.228898
N3 C4 1.527140
C4 H18 1.089270
C4 H17 1.090607
C4 C5 1.510968
C5 H21 1.090718
C5 H20 1.088776
C5 H19 1.087690
C6 N7 1.230527
N7 C10 1.517114
N7 C8 1.517805
C8 H22 1.090769
C8 H23 1.090578
C8 C9 1.505547
C9 H26 1.090119
C9 H24 1.089938
C9 H25 1.090540
C10 H28 1.090903
C10 H27 1.090679
C10 C11 1.505783
C11 H31 1.090382
C11 H30 1.090106
C11 H29 1.090434

Total SCF energy

Value Units
Total Energy -462.82611166 Eh
Nuclear Repulsion 677.39366663 Eh
Electronic Energy -1140.21977829 Eh
One Electron Energy -1938.11769647 Eh
Two Electron Energy 797.89791818 Eh
Potential Energy -922.00159637 Eh
Kinetic Energy 459.17548471 Eh
Virial Ratio 2.00795040

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.67611 2.01082 0.33470
y 0.14842 -0.15794 -0.00952
z -1.22302 1.42824 0.20522
μ [Debye] 0.99823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -462.82611166 Eh
Dispersion correction -0.01753126 Eh
Final Single Point Energy -462.7951573 Eh
Nuclear Repulsion 677.39366663 Eh
Zero point vibrational energy 0.29203559 Eh
Total enthalpy -462.48766232 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02080308 Eh
Rotational entropy 0.01460251 Eh
Translational entropy 0.01950351 Eh
Final entropy 0.05490911 Eh
Final Gibbs free energy -462.54257143 Eh

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