GENERAL INFO

Title: thiobencarb_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365732
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 1.733357
S2 C10 1.819119
S2 C7 1.797332
O3 C7 1.218264
N4 C5 1.459123
N4 C7 1.341010
N4 C6 1.455438
C5 C8 1.518385
C5 H17 1.088852
C5 H18 1.090968
C6 H19 1.091143
C6 H20 1.091124
C6 C9 1.518435
C8 H23 1.090182
C8 H21 1.090712
C8 H22 1.091178
C9 H24 1.090218
C9 H26 1.090964
C9 H25 1.090496
C10 H28 1.090243
C10 C11 1.498204
C10 H27 1.088921
C11 C12 1.392525
C11 C13 1.391600
C12 C14 1.386312
C12 H29 1.082295
C13 H30 1.083459
C13 C15 1.386412
C14 H31 1.081871
C14 C16 1.386273
C15 H32 1.081800
C15 C16 1.385006

Solvation input

CPCM Dielectric -0.01887570Eh

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 -1455.40056791 Eh
Nuclear Repulsion 1292.34646208 Eh
Electronic Energy -2747.74702999 Eh
One Electron Energy -4563.65823547 Eh
Two Electron Energy 1815.91120548 Eh
Potential Energy -2906.73170153 Eh
Kinetic Energy 1451.33113362 Eh
Virial Ratio 2.00280393
Dispersion correction -0.013600338 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -35.35461 33.75751 -1.59710
y -3.94781 2.81444 -1.13337
z 0.39254 -0.61798 -0.22543
μ [Debye] 5.01068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.40056791 Eh
Final Single Point Energy -1455.41416825
CPCM Dielectric -0.0188757 Eh
Nuclear Repulsion 1292.34646208 Eh
Dispersion correction -0.013600338 Eh

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