GENERAL INFO

Title: S_21_P_1_21_F_P_1_21_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487430
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16F2N2S
Calculation type: Geometry optimization
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 1.093670
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 -944.04895814 Eh
Nuclear Repulsion 882.95483592 Eh
Electronic Energy -1827.00379407 Eh
One Electron Energy -3053.69023253 Eh
Two Electron Energy 1226.68643846 Eh
Potential Energy -1883.48301500 Eh
Kinetic Energy 939.43405686 Eh
Virial Ratio 2.00491243

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.90538 6.85862 -0.04675
y -4.34291 3.89832 -0.44459
z -3.87201 3.67811 -0.19390
μ [Debye] 1.23857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.04895814 Eh
Dispersion correction -0.01578146 Eh
Final Single Point Energy -944.00434455 Eh
Nuclear Repulsion 882.95483592 Eh

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