GENERAL INFO

Title: C_21_R_1_21_R_1_21_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486943
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H16N2
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
N1 C4 1.233024
N1 H10 1.029021
N1 C2 1.534763
C2 H12 1.090505
C2 H11 1.088386
C2 C3 1.508947
C3 H13 1.091092
C3 H15 1.089469
C3 H14 1.088157
C4 N5 1.225011
N5 C8 1.528866
N5 C6 1.530308
C6 H16 1.090944
C6 H17 1.090937
C6 C7 1.504306
C7 H19 1.090685
C7 H18 1.090432
C7 H20 1.090515
C8 C9 1.504383
C8 H22 1.090940
C8 H21 1.090853
C9 H25 1.090530
C9 H24 1.090384
C9 H23 1.090625

Total SCF energy

Value Units
Total Energy -384.33698565 Eh
Nuclear Repulsion 472.60168677 Eh
Electronic Energy -856.93867242 Eh
One Electron Energy -1428.97674279 Eh
Two Electron Energy 572.03807036 Eh
Potential Energy -765.68877916 Eh
Kinetic Energy 381.35179350 Eh
Virial Ratio 2.00782792

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.68411 -1.71007 -0.02596
y 0.81493 -1.03356 -0.21863
z -1.33108 1.72513 0.39405
μ [Debye] 1.14734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -384.33698565 Eh
Dispersion correction -0.01244657 Eh
Final Single Point Energy -384.31102936 Eh
Nuclear Repulsion 472.60168677 Eh
Zero point vibrational energy 0.23358377 Eh
Total enthalpy -384.06471879 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01582292 Eh
Rotational entropy 0.01418924 Eh
Translational entropy 0.01922328 Eh
Final entropy 0.04923545 Eh
Final Gibbs free energy -384.11395423 Eh

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