GENERAL INFO

Title: Fosthiazate_CONF404_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383232
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 1.854537
S1 P3 2.061641
S2 C10 1.814445
S2 C12 1.770312
P3 O4 1.586809
P3 O5 1.485353
P3 N7 1.709180
O4 C15 1.450614
O6 C12 1.207511
N7 C12 1.369470
N7 C8 1.464703
C8 H17 1.086178
C8 C10 1.517931
C8 H18 1.091698
C9 C13 1.519888
C9 C11 1.524442
C9 H19 1.092067
C10 H20 1.086978
C10 H21 1.088793
C11 C14 1.522223
C11 H23 1.093223
C11 H22 1.091483
C13 H26 1.091360
C13 H24 1.090381
C13 H25 1.089164
C14 H27 1.090110
C14 H29 1.090137
C14 H28 1.091678
C15 H30 1.090810
C15 H31 1.088149
C15 C16 1.508307
C16 H32 1.090465
C16 H34 1.090365
C16 H33 1.090093

Solvation input

CPCM Dielectric -0.04178066Eh

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 -1772.20434090 Eh
Nuclear Repulsion 1711.12899369 Eh
Electronic Energy -3483.33333459 Eh
One Electron Energy -5842.20858763 Eh
Two Electron Energy 2358.87525304 Eh
Potential Energy -3539.43341365 Eh
Kinetic Energy 1767.22907275 Eh
Virial Ratio 2.00281529
Dispersion correction -0.018431167 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.84345 -4.12680 -1.28334
y 11.92912 -11.08262 0.84649
z -9.10219 7.24641 -1.85578
μ [Debye] 6.12539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1772.2043409 Eh
Final Single Point Energy -1772.22277207
CPCM Dielectric -0.04178066 Eh
Nuclear Repulsion 1711.12899369 Eh
Dispersion correction -0.018431167 Eh

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