GENERAL INFO

Title: molinate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367278
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
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 1.812270
S1 C10 1.788464
O2 C10 1.222292
N3 C8 1.456428
N3 C10 1.343600
N3 C9 1.460686
C4 C5 1.530662
C4 C6 1.526799
C4 H14 1.094916
C4 H13 1.092294
C5 C7 1.526784
C5 H15 1.092396
C5 H16 1.095605
C6 C8 1.530583
C6 H18 1.092726
C6 H17 1.091555
C7 H19 1.093284
C7 H20 1.094149
C7 C9 1.519512
C8 H22 1.091813
C8 H21 1.089049
C9 H24 1.091166
C9 H23 1.088524
C11 C12 1.515120
C11 H25 1.090820
C11 H26 1.088769
C12 H27 1.089078
C12 H29 1.091208
C12 H28 1.089443

Solvation input

CPCM Dielectric -0.01954167Eh

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 -881.46107123 Eh
Nuclear Repulsion 879.45572024 Eh
Electronic Energy -1760.91679146 Eh
One Electron Energy -2951.96052036 Eh
Two Electron Energy 1191.04372890 Eh
Potential Energy -1759.96022542 Eh
Kinetic Energy 878.49915420 Eh
Virial Ratio 2.00337157
Dispersion correction -0.012368003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.00146 5.07570 -0.92576
y -0.41010 -0.54250 -0.95260
z -0.03568 0.71405 0.67836
μ [Debye] 3.79116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -881.46107123 Eh
Final Single Point Energy -881.47343923
CPCM Dielectric -0.01954167 Eh
Nuclear Repulsion 879.45572024 Eh
Dispersion correction -0.012368003 Eh

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