GENERAL INFO

Title: tiadinil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400604
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 1.735677
S2 N6 1.667284
S2 C13 1.701616
O3 C14 1.216452
N4 C14 1.353587
N4 H20 1.009947
N4 C7 1.401535
N5 N6 1.265777
N5 C15 1.360635
C7 C10 1.395306
C7 C9 1.392697
C8 C12 1.393019
C8 C11 1.390559
C8 C16 1.495715
C9 H18 1.076983
C9 C11 1.386917
C10 H19 1.083682
C10 C12 1.380901
C12 H21 1.082909
C13 C14 1.484480
C13 C15 1.378081
C15 C17 1.486774
C16 H22 1.091309
C16 H24 1.091343
C16 H23 1.089059
C17 H27 1.088138
C17 H26 1.089054
C17 H25 1.089162

Solvation input

CPCM Dielectric -0.02283217Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1523.14586173 Eh
Nuclear Repulsion 1340.80239295 Eh
Electronic Energy -2863.94825469 Eh
One Electron Energy -4751.15310815 Eh
Two Electron Energy 1887.20485346 Eh
Potential Energy -3042.15068048 Eh
Kinetic Energy 1519.00481874 Eh
Virial Ratio 2.00272616
Dispersion correction -0.010821138 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.81689 4.31580 -1.50109
y 1.96107 -0.22386 1.73721
z 0.21645 -0.08912 0.12734
μ [Debye] 5.84469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.14586173 Eh
Final Single Point Energy -1523.15668287
CPCM Dielectric -0.02283217 Eh
Nuclear Repulsion 1340.80239295 Eh
Dispersion correction -0.010821138 Eh

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