GENERAL INFO

Title: eptc_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368144
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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
S1 C11 1.816753
S1 C8 1.788660
O2 C8 1.223467
N3 C5 1.460668
N3 C4 1.456304
N3 C8 1.342853
C4 H13 1.091967
C4 C6 1.523611
C4 H14 1.090974
C5 H15 1.091708
C5 H16 1.089193
C5 C7 1.523979
C6 H18 1.093275
C6 H17 1.092771
C6 C9 1.519349
C7 H19 1.093187
C7 H20 1.093678
C7 C10 1.520922
C9 H22 1.090886
C9 H23 1.091141
C9 H21 1.090717
C10 H25 1.091337
C10 H26 1.091408
C10 H24 1.090689
C11 H27 1.088956
C11 H28 1.089007
C11 C12 1.517776
C12 H31 1.089788
C12 H29 1.089985
C12 H30 1.090016

Solvation input

CPCM Dielectric -0.02107216Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -882.66580947 Eh
Nuclear Repulsion 878.87037028 Eh
Electronic Energy -1761.53617975 Eh
One Electron Energy -2951.96627929 Eh
Two Electron Energy 1190.43009954 Eh
Potential Energy -1762.30131925 Eh
Kinetic Energy 879.63550979 Eh
Virial Ratio 2.00344495
Dispersion correction -0.012756411 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.24733 -4.16372 1.08361
y 0.04317 0.58601 0.62918
z 1.68269 -0.79926 0.88343
μ [Debye] 3.89693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.66580947 Eh
Final Single Point Energy -882.67856588
CPCM Dielectric -0.02107216 Eh
Nuclear Repulsion 878.87037028 Eh
Dispersion correction -0.012756411 Eh

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