GENERAL INFO

Title: orbencarb_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367197
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 C12 1.735256
S2 C10 1.818402
S2 C7 1.794469
O3 C7 1.220899
N4 C7 1.342392
N4 C6 1.458235
N4 C5 1.462841
C5 H17 1.089864
C5 H18 1.089336
C5 C8 1.519495
C6 H19 1.089312
C6 H20 1.091147
C6 C9 1.519024
C8 H22 1.089629
C8 H21 1.089035
C8 H23 1.090615
C9 H26 1.090293
C9 H25 1.090362
C9 H24 1.089076
C10 H27 1.087985
C10 H28 1.090149
C10 C11 1.495892
C11 C12 1.394372
C11 C13 1.392993
C12 C14 1.385273
C13 C15 1.386768
C13 H29 1.082158
C14 C16 1.386944
C14 H30 1.081796
C15 C16 1.386895
C15 H31 1.081746
C16 H32 1.081719

Solvation input

CPCM Dielectric -0.02258762Eh

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 -1455.38922919 Eh
Nuclear Repulsion 1360.59484779 Eh
Electronic Energy -2815.98407698 Eh
One Electron Energy -4700.72666527 Eh
Two Electron Energy 1884.74258829 Eh
Potential Energy -2906.72874291 Eh
Kinetic Energy 1451.33951372 Eh
Virial Ratio 2.00279033
Dispersion correction -0.014608092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.94333 -22.07948 0.86385
y 10.75595 -10.79214 -0.03618
z -7.75553 6.75549 -1.00004
μ [Debye] 3.36021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.38922919 Eh
Final Single Point Energy -1455.40383728
CPCM Dielectric -0.02258762 Eh
Nuclear Repulsion 1360.59484779 Eh
Dispersion correction -0.014608092 Eh

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