GENERAL INFO

Title: S_31_P_1_31_F_P_1_31_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487561
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F4N2S
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
F1 N2 1.345995
N2 F3 1.369988
N2 S4 1.850420
S4 N7 1.676306
S4 F5 1.689908
S4 F6 1.694020
N7 C12 1.410249
N7 C8 1.407887
C8 H13 1.076459
C8 C9 1.327286
C9 C10 1.495083
C9 H14 1.081657
C10 H15 1.096131
C10 H16 1.096605
C10 C11 1.495066
C11 C12 1.326466
C11 H17 1.081591
C12 H18 1.076751

Total SCF energy

Value Units
Total Energy -1099.11178125 Eh
Nuclear Repulsion 931.41322697 Eh
Electronic Energy -2030.52500821 Eh
One Electron Energy -3369.19423250 Eh
Two Electron Energy 1338.66922428 Eh
Potential Energy -2193.12719548 Eh
Kinetic Energy 1094.01541423 Eh
Virial Ratio 2.00465841

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.56582 20.56424 -1.00158
y -2.30552 2.12232 -0.18320
z -3.45344 3.24360 -0.20984
μ [Debye] 2.64244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1099.11178125 Eh
Dispersion correction -0.01098988 Eh
Final Single Point Energy -1099.07215921 Eh
Nuclear Repulsion 931.41322697 Eh
Zero point vibrational energy 0.12114014 Eh
Total enthalpy -1098.93870003 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01482235 Eh
Rotational entropy 0.01468779 Eh
Translational entropy 0.0198682 Eh
Final entropy 0.04937835 Eh
Final Gibbs free energy -1098.98807838 Eh

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