GENERAL INFO

Title: S_14_P_1_14_F_1_P_1_14_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487332
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8FN2S
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
C1 N2 1.471256
C1 H9 1.087901
C1 H7 1.085925
C1 H8 1.087814
N2 H10 1.015500
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 1.087865
C6 H12 1.087722

Total SCF energy

Value Units
Total Energy -687.28570097 Eh
Nuclear Repulsion 349.71545197 Eh
Electronic Energy -1037.00115294 Eh
One Electron Energy -1627.50002281 Eh
Two Electron Energy 590.49886987 Eh
Potential Energy -1373.44178599 Eh
Kinetic Energy 686.15608502 Eh
Virial Ratio 2.00164630
MP2 Energy -687.9193398 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.07793 0.15165 0.07371
y 4.33656 -3.77822 0.55835
z 3.04149 -2.16881 0.87268
μ [Debye] 2.63999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.28570097 Eh
Dispersion correction -0.00717179 Eh
Final Single Point Energy -687.92651158 Eh
Nuclear Repulsion 349.71545197 Eh
MP2 Energy -687.9193398 Eh

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