GENERAL INFO

Title: thiobencarb_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365748
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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 C16 1.728023
S2 C10 1.820702
S2 C7 1.798510
O3 C7 1.209042
N4 C5 1.455317
N4 C6 1.450507
N4 C7 1.351366
C5 H17 1.088817
C5 C8 1.520266
C5 H18 1.092276
C6 H19 1.091694
C6 C9 1.521415
C6 H20 1.092278
C8 H23 1.090387
C8 H21 1.090820
C8 H22 1.088803
C9 H24 1.090077
C9 H26 1.089262
C9 H25 1.090595
C10 C11 1.498207
C10 H28 1.088892
C10 H27 1.088561
C11 C12 1.390605
C11 C13 1.390138
C12 C14 1.384645
C12 H29 1.083040
C13 C15 1.385378
C13 H30 1.083098
C14 H31 1.081077
C14 C16 1.385809
C15 C16 1.385377
C15 H32 1.081074

Total SCF energy

Value Units
Total Energy -1455.38180046 Eh
Nuclear Repulsion 1267.09117020 Eh
Electronic Energy -2722.47297066 Eh
One Electron Energy -4512.51760737 Eh
Two Electron Energy 1790.04463670 Eh
Potential Energy -2906.74839965 Eh
Kinetic Energy 1451.36659918 Eh
Virial Ratio 2.00276650
Dispersion correction -0.012915384 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.07722 39.01586 -1.06136
y -2.85348 2.28158 -0.57190
z 2.04331 -1.64296 0.40036
μ [Debye] 3.22903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.38180046 Eh
Final Single Point Energy -1455.39471584
Nuclear Repulsion 1267.0911702 Eh
Dispersion correction -0.012915384 Eh

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