GENERAL INFO

Title: S_28_R_1_28_R_1_28_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487521
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2S
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.342951
N2 F3 1.331474
N2 S4 1.799157
S4 N5 1.661189
N5 C6 1.298332
N5 C9 1.509656
C6 H10 1.082643
C6 C7 1.462710
C7 H11 1.087088
C7 C8 1.408355
C8 H12 1.082401
C8 C9 1.347285
C9 H13 1.086258

Total SCF energy

Value Units
Total Energy -859.85119408 Eh
Nuclear Repulsion 535.33357813 Eh
Electronic Energy -1395.18477221 Eh
One Electron Energy -2218.04413639 Eh
Two Electron Energy 822.85936418 Eh
Potential Energy -1718.42701169 Eh
Kinetic Energy 858.57581761 Eh
Virial Ratio 2.00148546
MP2 Energy -860.74137624 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -13.68564 8.68424 -5.00140
y -0.45887 0.39240 -0.06647
z 0.55127 -0.47533 0.07594
μ [Debye] 12.71514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -859.85119408 Eh
Dispersion correction -0.00930394 Eh
Final Single Point Energy -860.75068018 Eh
Nuclear Repulsion 535.33357813 Eh
MP2 Energy -860.74137624 Eh

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