GENERAL INFO

Title: C_23_R_1_23_R_1_23_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486967
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8N2
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 H11 1.028179
N1 H10 1.032035
N1 C2 1.243942
C2 N3 1.275417
N3 C4 1.377394
N3 H12 1.034007
C4 C9 1.411165
C4 C5 1.413687
C5 C6 1.372535
C5 H13 1.085035
C6 C7 1.397224
C6 H14 1.081224
C7 C8 1.407375
C7 H15 1.082944
C8 C9 1.368285
C8 H16 1.081325
C9 H17 1.084170

Total SCF energy

Value Units
Total Energy -379.44101835 Eh
Nuclear Repulsion 399.77636192 Eh
Electronic Energy -779.21738027 Eh
One Electron Energy -1280.56890357 Eh
Two Electron Energy 501.35152330 Eh
Potential Energy -756.08951488 Eh
Kinetic Energy 376.64849653 Eh
Virial Ratio 2.00741413

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.36029 3.45431 3.81460
y 0.78624 -1.53949 -0.75325
z -0.40772 0.08428 -0.32344
μ [Debye] 9.91730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -379.44101835 Eh
Dispersion correction -0.00931426 Eh
Final Single Point Energy -379.42712939 Eh
Nuclear Repulsion 399.77636192 Eh
Zero point vibrational energy 0.1430794 Eh
Total enthalpy -379.27526495 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00837579 Eh
Rotational entropy 0.01370317 Eh
Translational entropy 0.01913129 Eh
Final entropy 0.04121025 Eh
Final Gibbs free energy -379.31647519 Eh

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