GENERAL INFO

Title: S_11_P_1_11_F_1_P_1_11_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487296
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.588196
S2 C7 1.716506
S2 C3 1.882540
C3 F4 1.309153
C3 F5 1.305440
C3 F6 1.304593
C7 C12 1.400010
C7 C8 1.399287
C8 C9 1.382216
C8 H13 1.083305
C9 C10 1.387873
C9 H14 1.080490
C10 C11 1.394401
C10 H15 1.081572
C11 C12 1.377368
C11 H16 1.080802
C12 H17 1.080467

Total SCF energy

Value Units
Total Energy -1065.30005694 Eh
Nuclear Repulsion 865.92931851 Eh
Electronic Energy -1931.22937545 Eh
One Electron Energy -3172.86760074 Eh
Two Electron Energy 1241.63822529 Eh
Potential Energy -2128.82678585 Eh
Kinetic Energy 1063.52672891 Eh
Virial Ratio 2.00166740
MP2 Energy -1066.49001665 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.98266 17.38355 -1.59911
y -0.19015 -0.29003 -0.48018
z -3.48092 3.24031 -0.24061
μ [Debye] 4.28775

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1065.30005694 Eh
Dispersion correction -0.01388973 Eh
Final Single Point Energy -1066.50390638 Eh
Nuclear Repulsion 865.92931851 Eh
MP2 Energy -1066.49001665 Eh

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