GENERAL INFO

Title: tiadinil_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270911
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
Calculation type: Single point
Method:

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 1.735641
S2 C13 1.700910
S2 N6 1.665681
O3 C14 1.218980
N4 C7 1.402592
N4 C14 1.351807
N4 H20 1.010316
N5 C15 1.360802
N5 N6 1.267225
C7 C10 1.395179
C7 C9 1.392356
C8 C16 1.495496
C8 C12 1.393171
C8 C11 1.390200
C9 C11 1.386961
C9 H18 1.076562
C10 C12 1.380911
C10 H19 1.083362
C12 H21 1.082615
C13 C14 1.483408
C13 C15 1.377958
C15 C17 1.486020
C16 H24 1.091024
C16 H22 1.090995
C16 H23 1.088630
C17 H25 1.088877
C17 H26 1.088771
C17 H27 1.087563

Solvation input

CPCM Dielectric -0.02748314Eh

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 -1523.14257902 Eh
Nuclear Repulsion 1340.96507928 Eh
Electronic Energy -2864.10765831 Eh
One Electron Energy -4751.49086059 Eh
Two Electron Energy 1887.38320228 Eh
Potential Energy -3042.14764927 Eh
Kinetic Energy 1519.00507024 Eh
Virial Ratio 2.00272383
Dispersion correction -0.010821323 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.81555 4.24139 -1.57415
y 1.95919 -0.07110 1.88809
z 0.21139 -0.07595 0.13545
μ [Debye] 6.25777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.14257902 Eh
CPCM Dielectric -0.02748314 Eh
Nuclear Repulsion 1340.96507928 Eh
Dispersion correction -0.010821323 Eh

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