GENERAL INFO

Title: S_14_P_1_14_F_1_P_1_14_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487330
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8FN2S
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
C1 N2 1.471256
C1 H9 1.087902
C1 H7 1.085924
C1 H8 1.087814
N2 H10 1.015501
N2 S3 1.597548
S3 F4 1.616005
S3 N5 1.596403
N5 C6 1.471611
N5 H11 1.015484
C6 H14 1.085967
C6 H13 1.087864
C6 H12 1.087722

Total SCF energy

Value Units
Total Energy -687.21605177 Eh
Nuclear Repulsion 349.71545233 Eh
Electronic Energy -1036.93150409 Eh
One Electron Energy -1626.96356600 Eh
Two Electron Energy 590.03206191 Eh
Potential Energy -1371.76164144 Eh
Kinetic Energy 684.54558967 Eh
Virial Ratio 2.00390107

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.07793 0.16823 0.09029
y 4.33656 -3.88581 0.45075
z 3.04149 -2.15489 0.88661
μ [Debye] 2.53849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.21605177 Eh
Dispersion correction -0.00601496 Eh
Final Single Point Energy -687.19558151 Eh
Nuclear Repulsion 349.71545233 Eh
Zero point vibrational energy 0.11763633 Eh
Total enthalpy -687.06873377 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00965395 Eh
Rotational entropy 0.01300387 Eh
Translational entropy 0.01902106 Eh
Final entropy 0.04167887 Eh
Final Gibbs free energy -687.11041264 Eh

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