GENERAL INFO

Title: eptc_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/259318
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C11 1.815630
S1 C8 1.790530
O2 C8 1.219057
N3 C5 1.459572
N3 C4 1.456839
N3 C8 1.345345
C4 C6 1.524943
C4 H14 1.093272
C4 H13 1.091294
C5 C7 1.525117
C5 H15 1.090973
C5 H16 1.088475
C6 C9 1.520183
C6 H18 1.093301
C6 H17 1.092098
C7 C10 1.520330
C7 H20 1.094002
C7 H19 1.093399
C9 H23 1.091931
C9 H21 1.091047
C9 H22 1.090886
C10 H26 1.091465
C10 H24 1.091089
C10 H25 1.090959
C11 C12 1.517909
C11 H27 1.089156
C11 H28 1.089089
C12 H29 1.090478
C12 H30 1.090278
C12 H31 1.090259

Solvation input

CPCM Dielectric -0.01631503Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -882.67413027 Eh
Nuclear Repulsion 878.04473812 Eh
Electronic Energy -1760.71886838 Eh
One Electron Energy -2950.19710795 Eh
Two Electron Energy 1189.47823957 Eh
Potential Energy -1762.31695314 Eh
Kinetic Energy 879.64282288 Eh
Virial Ratio 2.00344607
Dispersion correction -0.012629896 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.64036 -5.72869 0.91167
y -0.38364 0.93343 0.54979
z 1.81266 -0.94751 0.86515
μ [Debye] 3.48690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.67413027 Eh
CPCM Dielectric -0.01631503 Eh
Nuclear Repulsion 878.04473812 Eh
Dispersion correction -0.012629896 Eh

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