GENERAL INFO

Title: Fosthiazate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383247
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 1.854582
S1 P3 2.069588
S2 C10 1.815199
S2 C12 1.767223
P3 N7 1.704109
P3 O5 1.485122
P3 O4 1.589527
O4 C15 1.446751
O6 C12 1.207972
N7 C8 1.465190
N7 C12 1.369927
C8 H18 1.090365
C8 C10 1.519662
C8 H17 1.086637
C9 H19 1.089942
C9 C13 1.517917
C9 C11 1.522006
C10 H20 1.087232
C10 H21 1.088682
C11 H22 1.093394
C11 H23 1.093979
C11 C14 1.517987
C13 H24 1.090386
C13 H25 1.090866
C13 H26 1.088972
C14 H27 1.091330
C14 H28 1.090142
C14 H29 1.091497
C15 H31 1.087798
C15 H30 1.090831
C15 C16 1.509684
C16 H34 1.090503
C16 H33 1.089754
C16 H32 1.090485

Solvation input

CPCM Dielectric -0.03691155Eh

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 -1772.20434250 Eh
Nuclear Repulsion 1711.37222208 Eh
Electronic Energy -3483.57656458 Eh
One Electron Energy -5843.21996952 Eh
Two Electron Energy 2359.64340495 Eh
Potential Energy -3539.44339210 Eh
Kinetic Energy 1767.23904960 Eh
Virial Ratio 2.00280963
Dispersion correction -0.017604410 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.74309 -17.33686 0.40624
y 8.43832 -7.54544 0.89288
z -5.60687 4.36171 -1.24516
μ [Debye] 4.02912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1772.2043425 Eh
Final Single Point Energy -1772.22194691
CPCM Dielectric -0.03691155 Eh
Nuclear Repulsion 1711.37222208 Eh
Dispersion correction -0.017604410 Eh

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