GENERAL INFO

Title: eptc_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/259313
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 1.815769
S1 C8 1.789313
O2 C8 1.219106
N3 C5 1.461364
N3 C4 1.457218
N3 C8 1.344471
C4 C6 1.525056
C4 H13 1.093015
C4 H14 1.090278
C5 C7 1.524860
C5 H15 1.090621
C5 H16 1.089838
C6 C9 1.520542
C6 H17 1.093180
C6 H18 1.092262
C7 C10 1.520854
C7 H19 1.093423
C7 H20 1.091858
C9 H22 1.091853
C9 H21 1.091020
C9 H23 1.090834
C10 H24 1.092025
C10 H26 1.091368
C10 H25 1.090920
C11 C12 1.518102
C11 H28 1.089158
C11 H27 1.088992
C12 H29 1.090309
C12 H30 1.090245
C12 H31 1.090222

Solvation input

CPCM Dielectric -0.01614424Eh

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 -882.67414203 Eh
Nuclear Repulsion 874.84392016 Eh
Electronic Energy -1757.51806219 Eh
One Electron Energy -2943.73246975 Eh
Two Electron Energy 1186.21440756 Eh
Potential Energy -1762.31880445 Eh
Kinetic Energy 879.64466243 Eh
Virial Ratio 2.00344398
Dispersion correction -0.012537648 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.05866 -7.19490 0.86376
y -0.37899 0.86101 0.48202
z -2.65273 1.77405 -0.87868
μ [Debye] 3.36296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.67414203 Eh
CPCM Dielectric -0.01614424 Eh
Nuclear Repulsion 874.84392016 Eh
Dispersion correction -0.012537648 Eh

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