GENERAL INFO

Title: eptc_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368137
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 1.815897
S1 C8 1.786116
O2 C8 1.223392
N3 C4 1.458045
N3 C8 1.342219
N3 C5 1.459746
C4 C6 1.523081
C4 H13 1.091453
C4 H14 1.092403
C5 H15 1.090132
C5 C7 1.522497
C5 H16 1.090308
C6 H18 1.092894
C6 C9 1.520398
C6 H17 1.092179
C7 C10 1.520141
C7 H19 1.093488
C7 H20 1.092486
C9 H23 1.091507
C9 H22 1.090472
C9 H21 1.090681
C10 H26 1.090011
C10 H24 1.091319
C10 H25 1.091431
C11 H27 1.088901
C11 H28 1.088708
C11 C12 1.518018
C12 H29 1.089909
C12 H30 1.089896
C12 H31 1.089844

Solvation input

CPCM Dielectric -0.02092409Eh

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 -882.66666496 Eh
Nuclear Repulsion 863.08893329 Eh
Electronic Energy -1745.75559824 Eh
One Electron Energy -2920.27091134 Eh
Two Electron Energy 1174.51531310 Eh
Potential Energy -1762.31638272 Eh
Kinetic Energy 879.64971776 Eh
Virial Ratio 2.00342971
Dispersion correction -0.011761497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.48907 -8.46283 1.02624
y -1.21496 1.98455 0.76959
z -0.37372 1.15443 0.78071
μ [Debye] 3.81689

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.66666496 Eh
Final Single Point Energy -882.67842645
CPCM Dielectric -0.02092409 Eh
Nuclear Repulsion 863.08893329 Eh
Dispersion correction -0.011761497 Eh

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