GENERAL INFO

Title: thiobencarb_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365735
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 1.733258
S2 C10 1.822466
S2 C7 1.794983
O3 C7 1.217894
N4 C5 1.458409
N4 C6 1.454557
N4 C7 1.341138
C5 H17 1.088651
C5 C8 1.518688
C5 H18 1.090197
C6 H19 1.091377
C6 C9 1.518932
C6 H20 1.090937
C8 H23 1.090547
C8 H21 1.090849
C8 H22 1.089859
C9 H24 1.090382
C9 H26 1.090239
C9 H25 1.090898
C10 C11 1.498403
C10 H28 1.089157
C10 H27 1.088790
C11 C12 1.391845
C11 C13 1.390925
C12 C14 1.385461
C12 H29 1.083393
C13 C15 1.386737
C13 H30 1.083317
C14 H31 1.081693
C14 C16 1.386424
C15 C16 1.385547
C15 H32 1.081735

Solvation input

CPCM Dielectric -0.02052248Eh

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 -1455.40120286 Eh
Nuclear Repulsion 1266.18380014 Eh
Electronic Energy -2721.58500301 Eh
One Electron Energy -4511.07797138 Eh
Two Electron Energy 1789.49296837 Eh
Potential Energy -2906.73647475 Eh
Kinetic Energy 1451.33527189 Eh
Virial Ratio 2.00280151
Dispersion correction -0.012917403 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -40.10775 38.69091 -1.41684
y -2.98695 2.09599 -0.89095
z 2.04466 -1.41258 0.63208
μ [Debye] 4.54745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.40120286 Eh
Final Single Point Energy -1455.41412027
CPCM Dielectric -0.02052248 Eh
Nuclear Repulsion 1266.18380014 Eh
Dispersion correction -0.012917403 Eh

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