GENERAL INFO

Title: Fosthiazate_CONF430_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383227
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 1.856715
S1 P3 2.058206
S2 C10 1.814090
S2 C12 1.769018
P3 O5 1.485253
P3 O4 1.587654
P3 N7 1.707016
O4 C15 1.450778
O6 C12 1.207773
N7 C8 1.464576
N7 C12 1.368992
C8 H18 1.086579
C8 C10 1.519110
C8 H17 1.091285
C9 C13 1.519142
C9 C11 1.523833
C9 H19 1.092427
C10 H20 1.089205
C10 H21 1.087343
C11 C14 1.522858
C11 H23 1.093220
C11 H22 1.090947
C13 H25 1.090973
C13 H26 1.090019
C13 H24 1.088778
C14 H27 1.090458
C14 H29 1.090148
C14 H28 1.091669
C15 H31 1.087506
C15 H30 1.090631
C15 C16 1.508398
C16 H33 1.090674
C16 H32 1.090954
C16 H34 1.090293

Solvation input

CPCM Dielectric -0.04269421Eh

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 -1772.20462764 Eh
Nuclear Repulsion 1717.68709942 Eh
Electronic Energy -3489.89172706 Eh
One Electron Energy -5855.20604591 Eh
Two Electron Energy 2365.31431885 Eh
Potential Energy -3539.43886711 Eh
Kinetic Energy 1767.23423948 Eh
Virial Ratio 2.00281252
Dispersion correction -0.018939658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.07032 -3.26546 -1.19514
y 12.72240 -11.50118 1.22122
z -8.70594 6.92757 -1.77837
μ [Debye] 6.26868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1772.20462764 Eh
Final Single Point Energy -1772.2235673
CPCM Dielectric -0.04269421 Eh
Nuclear Repulsion 1717.68709942 Eh
Dispersion correction -0.018939658 Eh

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