GENERAL INFO

Title: thiobencarb_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365713
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 1.733497
S2 C10 1.819310
S2 C7 1.794642
O3 C7 1.221804
N4 C5 1.457505
N4 C6 1.460969
N4 C7 1.338627
C5 H18 1.090674
C5 H17 1.090376
C5 C8 1.516479
C6 C9 1.516469
C6 H20 1.088407
C6 H19 1.090034
C8 H21 1.089801
C8 H22 1.090629
C8 H23 1.090007
C9 H24 1.089307
C9 H25 1.089996
C9 H26 1.090091
C10 C11 1.497706
C10 H28 1.090421
C10 H27 1.088451
C11 C12 1.392770
C11 C13 1.391410
C12 H29 1.083197
C12 C14 1.385333
C13 C15 1.387364
C13 H30 1.081670
C14 H31 1.081486
C14 C16 1.386015
C15 C16 1.385085
C15 H32 1.081401

Solvation input

CPCM Dielectric -0.02379470Eh

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 -1455.39077613 Eh
Nuclear Repulsion 1299.63863924 Eh
Electronic Energy -2755.02941537 Eh
One Electron Energy -4578.41965160 Eh
Two Electron Energy 1823.39023623 Eh
Potential Energy -2906.73293370 Eh
Kinetic Energy 1451.34215757 Eh
Virial Ratio 2.00278957
Dispersion correction -0.013776917 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.01818 32.20963 -1.80855
y -3.39262 4.30991 0.91728
z 1.59978 -1.81758 -0.21780
μ [Debye] 5.18408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.39077613 Eh
Final Single Point Energy -1455.40455304
CPCM Dielectric -0.0237947 Eh
Nuclear Repulsion 1299.63863924 Eh
Dispersion correction -0.013776917 Eh

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