GENERAL INFO

Title: thiobencarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365728
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 1.733404
S2 C10 1.819304
S2 C7 1.792898
O3 C7 1.220971
N4 C7 1.342118
N4 C5 1.462842
N4 C6 1.457372
C5 C8 1.518893
C5 H18 1.088913
C5 H17 1.088424
C6 H19 1.091142
C6 H20 1.089494
C6 C9 1.518985
C8 H21 1.090353
C8 H22 1.088445
C8 H23 1.088490
C9 H26 1.089859
C9 H25 1.088899
C9 H24 1.090157
C10 C11 1.497538
C10 H28 1.090537
C10 H27 1.088336
C11 C13 1.391152
C11 C12 1.393123
C12 H29 1.083363
C12 C14 1.385076
C13 C15 1.387622
C13 H30 1.081440
C14 H31 1.081487
C14 C16 1.386613
C15 H32 1.081510
C15 C16 1.384672

Solvation input

CPCM Dielectric -0.02354297Eh

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 -1455.38993866 Eh
Nuclear Repulsion 1299.60994228 Eh
Electronic Energy -2754.99988094 Eh
One Electron Energy -4578.42771315 Eh
Two Electron Energy 1823.42783221 Eh
Potential Energy -2906.74003160 Eh
Kinetic Energy 1451.35009294 Eh
Virial Ratio 2.00278351
Dispersion correction -0.013996196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.25108 35.64582 -1.60526
y -2.99302 1.92775 -1.06526
z -2.35625 1.59126 -0.76499
μ [Debye] 5.26887

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.38993866 Eh
Final Single Point Energy -1455.40393486
CPCM Dielectric -0.02354297 Eh
Nuclear Repulsion 1299.60994228 Eh
Dispersion correction -0.013996196 Eh

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