GENERAL INFO

Title: orbencarb_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367247
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 1.736917
S2 C7 1.798491
S2 C10 1.818492
O3 C7 1.217608
N4 C7 1.343438
N4 C5 1.460756
N4 C6 1.454900
C5 C8 1.520821
C5 H18 1.090043
C5 H17 1.089636
C6 H20 1.090524
C6 H19 1.091302
C6 C9 1.519412
C8 H21 1.089620
C8 H22 1.091049
C8 H23 1.089797
C9 H25 1.090661
C9 H26 1.089631
C9 H24 1.090433
C10 C11 1.495641
C10 H27 1.088258
C10 H28 1.090102
C11 C12 1.394110
C11 C13 1.392883
C12 C14 1.385264
C13 H29 1.082118
C13 C15 1.386629
C14 C16 1.386632
C14 H30 1.081754
C15 H31 1.081894
C15 C16 1.386515
C16 H32 1.082078

Solvation input

CPCM Dielectric -0.01818744Eh

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 -1455.39873055 Eh
Nuclear Repulsion 1342.75359044 Eh
Electronic Energy -2798.15232099 Eh
One Electron Energy -4664.90787776 Eh
Two Electron Energy 1866.75555677 Eh
Potential Energy -2906.73489937 Eh
Kinetic Energy 1451.33616882 Eh
Virial Ratio 2.00279919
Dispersion correction -0.014149483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.69907 -26.85412 0.84496
y 7.09726 -7.07684 0.02042
z -1.23264 0.39753 -0.83510
μ [Debye] 3.02011

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.39873055 Eh
Final Single Point Energy -1455.41288003
CPCM Dielectric -0.01818744 Eh
Nuclear Repulsion 1342.75359044 Eh
Dispersion correction -0.014149483 Eh

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