GENERAL INFO

Title: Fosthiazate_CONF405_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383284
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 P3 2.067816
S1 C9 1.854482
S2 C12 1.771793
S2 C10 1.815561
P3 O4 1.590657
P3 O5 1.483491
P3 N7 1.710040
O4 C15 1.446477
O6 C12 1.205545
N7 C12 1.369098
N7 C8 1.462030
C8 H17 1.086722
C8 H18 1.091111
C8 C10 1.519508
C9 H19 1.090131
C9 C11 1.521804
C9 C13 1.519143
C10 H21 1.089268
C10 H20 1.087534
C11 H22 1.093757
C11 H23 1.094611
C11 C14 1.517904
C13 H26 1.091121
C13 H24 1.091603
C13 H25 1.089290
C14 H29 1.090652
C14 H28 1.091230
C14 H27 1.091634
C15 H31 1.093118
C15 H30 1.089002
C15 C16 1.508380
C16 H34 1.090311
C16 H33 1.089769
C16 H32 1.090658

Solvation input

CPCM Dielectric -0.03092311Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1772.21241201 Eh
Nuclear Repulsion 1701.05342301 Eh
Electronic Energy -3473.26583502 Eh
One Electron Energy -5822.26587711 Eh
Two Electron Energy 2349.00004209 Eh
Potential Energy -3539.44467437 Eh
Kinetic Energy 1767.23226237 Eh
Virial Ratio 2.00281805
Dispersion correction -0.017330309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.86033 -11.69477 -0.83443
y 7.44873 -7.09590 0.35283
z -10.85178 8.94723 -1.90455
μ [Debye] 5.36077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1772.21241201 Eh
Final Single Point Energy -1772.22974232
CPCM Dielectric -0.03092311 Eh
Nuclear Repulsion 1701.05342301 Eh
Dispersion correction -0.017330309 Eh

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