GENERAL INFO

Title: orbencarb_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367184
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 1.738047
S2 C7 1.794904
S2 C10 1.809527
O3 C7 1.220509
N4 C7 1.338349
N4 C6 1.456835
N4 C5 1.460269
C5 H17 1.090156
C5 H18 1.088864
C5 C8 1.517061
C6 H20 1.091160
C6 H19 1.090342
C6 C9 1.517447
C8 H21 1.090617
C8 H22 1.090524
C8 H23 1.090078
C9 H25 1.090714
C9 H26 1.089944
C9 H24 1.090060
C10 C11 1.503496
C10 H27 1.086669
C10 H28 1.092648
C11 C13 1.394701
C11 C12 1.392942
C12 C14 1.388857
C13 C15 1.383931
C13 H29 1.082886
C14 H30 1.081512
C14 C16 1.383875
C15 C16 1.388034
C15 H31 1.081590
C16 H32 1.081610

Solvation input

CPCM Dielectric -0.02728610Eh

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 -1455.38822913 Eh
Nuclear Repulsion 1352.42203595 Eh
Electronic Energy -2807.81026508 Eh
One Electron Energy -4684.71857260 Eh
Two Electron Energy 1876.90830752 Eh
Potential Energy -2906.72418515 Eh
Kinetic Energy 1451.33595602 Eh
Virial Ratio 2.00279210
Dispersion correction -0.014458832 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.03829 -22.87432 1.16398
y -0.26229 -0.44420 -0.70649
z -14.73472 12.85363 -1.88110
μ [Debye] 5.90249

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.38822913 Eh
Final Single Point Energy -1455.40268796
CPCM Dielectric -0.0272861 Eh
Nuclear Repulsion 1352.42203595 Eh
Dispersion correction -0.014458832 Eh

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