GENERAL INFO

Title: S_28_P_1_28_F_1_P_1_28_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487510
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F3N2S
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 1

Bond distances

Atom1 Atom2 Distance
F1 N2 1.351775
N2 F3 1.347030
N2 S4 1.811709
S4 N6 1.582816
S4 F5 1.577384
N6 C10 1.414645
N6 C7 1.426502
C7 C8 1.340245
C7 H11 1.078068
C8 H12 1.077806
C8 C9 1.442258
C9 H13 1.078180
C9 C10 1.343812
C10 H14 1.076863

Total SCF energy

Value Units
Total Energy -959.94642445 Eh
Nuclear Repulsion 679.42511426 Eh
Electronic Energy -1639.37153872 Eh
One Electron Energy -2656.13511656 Eh
Two Electron Energy 1016.76357784 Eh
Potential Energy -1915.78428798 Eh
Kinetic Energy 955.83786353 Eh
Virial Ratio 2.00429839

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.12931 13.09957 -1.02974
y 0.60793 -0.19848 0.40945
z -0.53398 0.03363 -0.50035
μ [Debye] 3.09053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -959.94642445 Eh
Dispersion correction -0.00788054 Eh
Final Single Point Energy -959.92296375 Eh
Nuclear Repulsion 679.42511426 Eh
Zero point vibrational energy 0.08859388 Eh
Total enthalpy -959.824245 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01100988 Eh
Rotational entropy 0.01417007 Eh
Translational entropy 0.01961561 Eh
Final entropy 0.04479555 Eh
Final Gibbs free energy -959.86904055 Eh

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