GENERAL INFO

Title: S_29_P_1_29_F_1_P_1_29_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487522
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2S
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 S2 1.590316
S2 N8 1.609688
S2 N3 1.620340
N3 C4 1.408083
N3 C7 1.403190
C4 H13 1.078214
C4 C5 1.347909
C5 H14 1.077503
C5 C6 1.432172
C6 H15 1.077990
C6 C7 1.350244
C7 H16 1.076839
N8 C12 1.415297
N8 C9 1.404333
C9 C10 1.347405
C9 H17 1.075992
C10 C11 1.436667
C10 H18 1.077840
C11 C12 1.344440
C11 H19 1.077450
C12 H20 1.078287

Total SCF energy

Value Units
Total Energy -915.28271599 Eh
Nuclear Repulsion 813.52234610 Eh
Electronic Energy -1728.80506209 Eh
One Electron Energy -2851.51393086 Eh
Two Electron Energy 1122.70886877 Eh
Potential Energy -1826.15203057 Eh
Kinetic Energy 910.86931458 Eh
Virial Ratio 2.00484526

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.31043 -0.14255 0.16788
y 2.65634 -2.95103 -0.29470
z 7.55082 -7.19665 0.35418
μ [Debye] 1.24644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -915.28271599 Eh
Dispersion correction -0.01306413 Eh
Final Single Point Energy -915.26174922 Eh
Nuclear Repulsion 813.5223461 Eh
Zero point vibrational energy 0.15395116 Eh
Total enthalpy -915.09668593 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01270883 Eh
Rotational entropy 0.01461285 Eh
Translational entropy 0.01972885 Eh
Final entropy 0.04705052 Eh
Final Gibbs free energy -915.14373646 Eh

Report data Creative Commons License
This HTML file Creative Commons License