GENERAL INFO

Title: Fosthiazate_CONF338_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383240
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 1.853148
S1 P3 2.069180
S2 C10 1.816775
S2 C12 1.769444
P3 N7 1.709367
P3 O5 1.483855
P3 O4 1.588489
O4 C15 1.451301
O6 C12 1.209304
N7 C8 1.461571
N7 C12 1.365637
C8 C10 1.519281
C8 H18 1.091476
C8 H17 1.086542
C9 C11 1.523439
C9 C13 1.519946
C9 H19 1.090382
C10 H20 1.087067
C10 H21 1.088719
C11 C14 1.523672
C11 H22 1.092186
C11 H23 1.092987
C13 H26 1.089844
C13 H25 1.090981
C13 H24 1.089396
C14 H29 1.090058
C14 H28 1.091442
C14 H27 1.089867
C15 H31 1.087728
C15 H30 1.090763
C15 C16 1.509373
C16 H32 1.090610
C16 H34 1.090198
C16 H33 1.090152

Solvation input

CPCM Dielectric -0.03973472Eh

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 -1772.20342819 Eh
Nuclear Repulsion 1697.18459308 Eh
Electronic Energy -3469.38802127 Eh
One Electron Energy -5814.64648176 Eh
Two Electron Energy 2345.25846048 Eh
Potential Energy -3539.43795796 Eh
Kinetic Energy 1767.23452977 Eh
Virial Ratio 2.00281168
Dispersion correction -0.017447278 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.22363 -9.15337 -0.92974
y 11.96653 -11.37407 0.59246
z -12.10280 9.97964 -2.12316
μ [Debye] 6.08082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1772.20342819 Eh
Final Single Point Energy -1772.22087547
CPCM Dielectric -0.03973472 Eh
Nuclear Repulsion 1697.18459308 Eh
Dispersion correction -0.017447278 Eh

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