GENERAL INFO

Title: orbencarb_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367181
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 1.736072
S2 C7 1.794045
S2 C10 1.813760
O3 C7 1.219499
N4 C7 1.339166
N4 C5 1.460423
N4 C6 1.456368
C5 H17 1.090568
C5 H18 1.088712
C5 C8 1.517623
C6 C9 1.517484
C6 H19 1.090496
C6 H20 1.091173
C8 H21 1.090698
C8 H22 1.090295
C8 H23 1.089796
C9 H25 1.090715
C9 H24 1.090137
C9 H26 1.090208
C10 C11 1.501288
C10 H27 1.086604
C10 H28 1.092364
C11 C13 1.395293
C11 C12 1.392418
C12 C14 1.389898
C13 C15 1.382858
C13 H29 1.083175
C14 H30 1.081606
C14 C16 1.383565
C15 C16 1.388619
C15 H31 1.081666
C16 H32 1.081597

Solvation input

CPCM Dielectric -0.02634274Eh

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 -1455.38763416 Eh
Nuclear Repulsion 1354.24115061 Eh
Electronic Energy -2809.62878477 Eh
One Electron Energy -4688.42574376 Eh
Two Electron Energy 1878.79695899 Eh
Potential Energy -2906.72645198 Eh
Kinetic Energy 1451.33881782 Eh
Virial Ratio 2.00278971
Dispersion correction -0.014380192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.52762 -21.53236 0.99526
y -3.73063 2.68665 -1.04398
z -14.44063 12.73070 -1.70994
μ [Debye] 5.68609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.38763416 Eh
Final Single Point Energy -1455.40201435
CPCM Dielectric -0.02634274 Eh
Nuclear Repulsion 1354.24115061 Eh
Dispersion correction -0.014380192 Eh

Report data Creative Commons License
This HTML file Creative Commons License