GENERAL INFO

Title: orbencarb_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367200
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 1.733393
S2 C10 1.820104
S2 C7 1.797288
O3 C7 1.220670
N4 C6 1.457040
N4 C7 1.338780
N4 C5 1.460006
C5 H18 1.090579
C5 H17 1.088686
C5 C8 1.517273
C6 H20 1.090479
C6 H19 1.090893
C6 C9 1.516980
C8 H23 1.090704
C8 H21 1.090068
C8 H22 1.090342
C9 H24 1.089965
C9 H25 1.090625
C9 H26 1.090098
C10 H28 1.089834
C10 H27 1.088530
C10 C11 1.496760
C11 C12 1.394033
C11 C13 1.392618
C12 C14 1.385279
C13 H29 1.082968
C13 C15 1.386720
C14 H30 1.081521
C14 C16 1.387145
C15 H31 1.081575
C15 C16 1.386448
C16 H32 1.081654

Solvation input

CPCM Dielectric -0.02552992Eh

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 -1455.38862212 Eh
Nuclear Repulsion 1363.35225960 Eh
Electronic Energy -2818.74088172 Eh
One Electron Energy -4706.31458215 Eh
Two Electron Energy 1887.57370043 Eh
Potential Energy -2906.73606441 Eh
Kinetic Energy 1451.34744229 Eh
Virial Ratio 2.00278443
Dispersion correction -0.014477949 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.70979 -17.62418 0.08561
y -0.63374 0.66130 0.02756
z -6.68700 5.02120 -1.66580
μ [Debye] 4.24028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.38862212 Eh
Final Single Point Energy -1455.40310006
CPCM Dielectric -0.02552992 Eh
Nuclear Repulsion 1363.3522596 Eh
Dispersion correction -0.014477949 Eh

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