GENERAL INFO

Title: S_31_R_1_31_R_1_31_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487569
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2S
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 1.343289
N2 S4 1.768077
N2 F3 1.343746
S4 N5 1.714742
N5 C6 1.360375
N5 C10 1.368830
C6 H11 1.080536
C6 C7 1.373691
C7 C8 1.444977
C7 H12 1.085243
C8 C9 1.447682
C8 H14 1.116233
C8 H13 1.116515
C9 H15 1.084833
C9 C10 1.366133
C10 H16 1.084604

Total SCF energy

Value Units
Total Energy -899.10948876 Eh
Nuclear Repulsion 631.57479281 Eh
Electronic Energy -1530.68428157 Eh
One Electron Energy -2461.19562337 Eh
Two Electron Energy 930.51134180 Eh
Potential Energy -1796.80877957 Eh
Kinetic Energy 897.69929080 Eh
Virial Ratio 2.00157090
MP2 Energy -900.09298487 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -19.41941 13.84997 -5.56944
y 0.61998 -0.11677 0.50321
z -1.90044 1.42449 -0.47595
μ [Debye] 14.26545

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -899.10948876 Eh
Dispersion correction -0.01168248 Eh
Final Single Point Energy -900.10466735 Eh
Nuclear Repulsion 631.57479281 Eh
MP2 Energy -900.09298487 Eh

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