GENERAL INFO

Title: tiadinil_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400597
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.733544
S2 C13 1.694141
S2 N6 1.668588
O3 C14 1.220955
N4 H20 1.013470
N4 C14 1.345914
N4 C7 1.410579
N5 C15 1.361251
N5 N6 1.268135
C7 C10 1.388765
C7 C9 1.388256
C8 C11 1.393382
C8 C16 1.495273
C8 C12 1.393249
C9 C11 1.384188
C9 H18 1.082095
C10 C12 1.384070
C10 H19 1.082113
C12 H21 1.082508
C13 C15 1.371729
C13 C14 1.484559
C15 C17 1.486362
C16 H24 1.090777
C16 H22 1.091015
C16 H23 1.088359
C17 H25 1.087846
C17 H26 1.088112
C17 H27 1.090312

Solvation input

CPCM Dielectric -0.03107997Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1523.14071870 Eh
Nuclear Repulsion 1403.51018495 Eh
Electronic Energy -2926.65090365 Eh
One Electron Energy -4876.27699029 Eh
Two Electron Energy 1949.62608664 Eh
Potential Energy -3042.17120038 Eh
Kinetic Energy 1519.03048168 Eh
Virial Ratio 2.00270583
Dispersion correction -0.013018682 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.10441 -5.06041 -1.95600
y -10.85855 9.72452 -1.13403
z 6.73784 -6.65918 0.07866
μ [Debye] 5.75039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.1407187 Eh
Final Single Point Energy -1523.15373738
CPCM Dielectric -0.03107997 Eh
Nuclear Repulsion 1403.51018495 Eh
Dispersion correction -0.013018682 Eh

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