GENERAL INFO

Title: S_25_R_1_25_R_1_25_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487484
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C18H16N2S
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 2

Bond distances

Atom1 Atom2 Distance
N1 C2 1.375381
N1 H22 1.019290
N1 S8 1.650687
C2 C3 1.410548
C2 C7 1.409297
C3 C4 1.371190
C3 H23 1.083766
C4 H24 1.081192
C4 C5 1.400478
C5 H25 1.081732
C5 C6 1.390624
C6 C7 1.379048
C6 H26 1.081004
C7 H27 1.082440
S8 N9 1.650196
N9 C16 1.377804
N9 C10 1.422427
C10 C11 1.398922
C10 C15 1.400259
C11 C12 1.381899
C11 H28 1.083456
C12 C13 1.390347
C12 H29 1.080941
C13 C14 1.394838
C13 H30 1.081616
C14 C15 1.378228
C14 H31 1.081116
C15 H32 1.082466
C16 C17 1.415054
C16 C21 1.412297
C17 H33 1.081919
C17 C18 1.372238
C18 C19 1.398252
C18 H34 1.081177
C19 C20 1.394116
C19 H35 1.082077
C20 H36 1.080982
C20 C21 1.376082
C21 H37 1.083162

Total SCF energy

Value Units
Total Energy -1200.35147277 Eh
Nuclear Repulsion 1775.48069903 Eh
Electronic Energy -2975.83217180 Eh
One Electron Energy -5121.72599307 Eh
Two Electron Energy 2145.89382127 Eh
Potential Energy -2393.95212416 Eh
Kinetic Energy 1193.60065139 Eh
Virial Ratio 2.00565585

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.92081 2.49267 0.57185
y 3.49077 -2.78279 0.70798
z 6.64586 -6.59730 0.04856
μ [Debye] 2.31654

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1200.35147277 Eh
Dispersion correction -0.03274328 Eh
Final Single Point Energy -1200.32877907 Eh
Nuclear Repulsion 1775.48069903 Eh

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