GENERAL INFO

Title: S_21_P_1_21_F_P_1_21_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487429
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16F2N2S
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 0

Bond distances

Atom1 Atom2 Distance
N1 H12 1.010669
N1 C2 1.458882
N1 S4 1.686404
C2 H14 1.091747
C2 H13 1.086046
C2 C3 1.519978
C3 H17 1.090331
C3 H15 1.090743
C3 H16 1.090237
S4 N7 1.685128
S4 F5 1.736961
S4 F6 1.730530
N7 C8 1.458192
N7 C10 1.459877
C8 C9 1.520549
C8 H18 1.093671
C8 H19 1.088054
C9 H21 1.089501
C9 H22 1.090327
C9 H20 1.090237
C10 H24 1.091391
C10 H23 1.090399
C10 C11 1.522802
C11 H26 1.090206
C11 H25 1.090000
C11 H27 1.090406

Total SCF energy

Value Units
Total Energy -944.04917870 Eh
Nuclear Repulsion 882.16413985 Eh
Electronic Energy -1826.21331855 Eh
One Electron Energy -3052.11022541 Eh
Two Electron Energy 1225.89690686 Eh
Potential Energy -1883.47922490 Eh
Kinetic Energy 939.43004621 Eh
Virial Ratio 2.00491695

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.90538 6.85869 -0.04669
y -4.34291 3.89824 -0.44467
z -3.87201 3.67803 -0.19398
μ [Debye] 1.23882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.0491787 Eh
Dispersion correction -0.01578146 Eh
Final Single Point Energy -944.00434457 Eh
Nuclear Repulsion 882.16413985 Eh
Zero point vibrational energy 0.23756946 Eh
Total enthalpy -943.75191155 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01937176 Eh
Rotational entropy 0.01463228 Eh
Translational entropy 0.01975216 Eh
Final entropy 0.0537562 Eh
Final Gibbs free energy -943.80566775 Eh

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