GENERAL INFO

Title: Fosthiazate_CONF567_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383207
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H18NO3PS2
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 C9 1.854567
S1 P3 2.057268
S2 C12 1.767322
S2 C10 1.814303
P3 O4 1.590865
P3 O5 1.483213
P3 N7 1.705527
O4 C15 1.448154
O6 C12 1.208098
N7 C12 1.370168
N7 C8 1.466274
C8 C10 1.518645
C8 H17 1.085513
C8 H18 1.090410
C9 C11 1.523665
C9 C13 1.516479
C9 H19 1.091791
C10 H20 1.086886
C10 H21 1.088634
C11 C14 1.518711
C11 H23 1.093858
C11 H22 1.093634
C13 H24 1.091457
C13 H25 1.089537
C13 H26 1.090527
C14 H28 1.090217
C14 H29 1.090173
C14 H27 1.091359
C15 H31 1.088355
C15 C16 1.506529
C15 H30 1.092081
C16 H33 1.090098
C16 H32 1.089678
C16 H34 1.089706

Solvation input

CPCM Dielectric -0.05314239Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1772.20579994 Eh
Nuclear Repulsion 1711.68322177 Eh
Electronic Energy -3483.88902171 Eh
One Electron Energy -5842.87406463 Eh
Two Electron Energy 2358.98504291 Eh
Potential Energy -3539.44488661 Eh
Kinetic Energy 1767.23908666 Eh
Virial Ratio 2.00281044
Dispersion correction -0.018610701 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.51001 -16.85608 0.65393
y 1.28008 -1.09356 0.18652
z 20.42591 -15.26660 5.15931
μ [Debye] 13.22734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1772.20579994 Eh
Final Single Point Energy -1772.22441064
CPCM Dielectric -0.05314239 Eh
Nuclear Repulsion 1711.68322177 Eh
Dispersion correction -0.018610701 Eh

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