GENERAL INFO

Title: tiadinil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400603
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 1.734562
S2 C13 1.696390
S2 N6 1.662595
O3 C14 1.218134
N4 C14 1.349527
N4 H20 1.010164
N4 C7 1.400062
N5 C15 1.361800
N5 N6 1.268459
C7 C9 1.394710
C7 C10 1.392490
C8 C11 1.393019
C8 C12 1.390572
C8 C16 1.495605
C9 C11 1.381431
C9 H18 1.083535
C10 H19 1.077079
C10 C12 1.386468
C12 H21 1.083055
C13 C14 1.481446
C13 C15 1.373100
C15 C17 1.488157
C16 H22 1.088879
C16 H24 1.091397
C16 H23 1.091314
C17 H25 1.088939
C17 H27 1.088373
C17 H26 1.092227

Solvation input

CPCM Dielectric -0.02678350Eh

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 -1523.14844418 Eh
Nuclear Repulsion 1339.66957575 Eh
Electronic Energy -2862.81801993 Eh
One Electron Energy -4748.42786423 Eh
Two Electron Energy 1885.60984430 Eh
Potential Energy -3042.16580670 Eh
Kinetic Energy 1519.01736252 Eh
Virial Ratio 2.00271958
Dispersion correction -0.011117849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.68081 6.93431 -1.74650
y -3.36599 3.98287 0.61688
z -3.90962 3.19688 -0.71274
μ [Debye] 5.04455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.14844418 Eh
Final Single Point Energy -1523.15956203
CPCM Dielectric -0.0267835 Eh
Nuclear Repulsion 1339.66957575 Eh
Dispersion correction -0.011117849 Eh

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