GENERAL INFO

Title: S_25_R_1_25_R_1_25_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487485
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C18H16N2S
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
N1 C2 1.375380
N1 H22 1.019290
N1 S8 1.650687
C2 C3 1.410548
C2 C7 1.409297
C3 C4 1.371189
C3 H23 1.083766
C4 H24 1.081191
C4 C5 1.400479
C5 H25 1.081731
C5 C6 1.390624
C6 C7 1.379047
C6 H26 1.081005
C7 H27 1.082441
S8 N9 1.650196
N9 C16 1.377804
N9 C10 1.422427
C10 C11 1.398921
C10 C15 1.400259
C11 C12 1.381900
C11 H28 1.083455
C12 C13 1.390346
C12 H29 1.080941
C13 C14 1.394839
C13 H30 1.081616
C14 C15 1.378229
C14 H31 1.081115
C15 H32 1.082467
C16 C17 1.415055
C16 C21 1.412297
C17 H33 1.081919
C17 C18 1.372238
C18 C19 1.398252
C18 H34 1.081178
C19 C20 1.394116
C19 H35 1.082078
C20 H36 1.080982
C20 C21 1.376083
C21 H37 1.083162

Total SCF energy

Value Units
Total Energy -1199.93435264 Eh
Nuclear Repulsion 1775.51509961 Eh
Electronic Energy -2975.44945225 Eh
One Electron Energy -5122.61695796 Eh
Two Electron Energy 2147.16750570 Eh
Potential Energy -2397.42775280 Eh
Kinetic Energy 1197.49340015 Eh
Virial Ratio 2.00203838
MP2 Energy -1201.74540624 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.92081 2.48447 0.56366
y 3.49077 -2.78682 0.70395
z 6.64586 -6.64202 0.00384
μ [Debye] 2.29222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1199.93435264 Eh
Dispersion correction -0.03865032 Eh
Final Single Point Energy -1201.78405656 Eh
Nuclear Repulsion 1775.51509961 Eh
MP2 Energy -1201.74540624 Eh

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