GENERAL INFO

Title: Fenthion_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383416
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 C14 1.812391
S1 C9 1.774480
S2 P3 1.916282
P3 O4 1.616254
P3 O6 1.591199
P3 O5 1.592168
O4 C8 1.382680
O5 C15 1.433369
O6 C16 1.432303
C7 C10 1.391937
C7 C13 1.496525
C7 C9 1.402454
C8 C10 1.383285
C8 C11 1.383328
C9 C12 1.391929
C10 H17 1.083277
C11 C12 1.385581
C11 H18 1.081858
C12 H19 1.081852
C13 H22 1.088942
C13 H20 1.089412
C13 H21 1.091876
C14 H25 1.087929
C14 H24 1.089261
C14 H23 1.088033
C15 H28 1.089650
C15 H26 1.090011
C15 H27 1.086425
C16 H29 1.086499
C16 H31 1.089947
C16 H30 1.089794

Solvation input

CPCM Dielectric -0.02180487Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1753.69844431 Eh
Nuclear Repulsion 1533.69351482 Eh
Electronic Energy -3287.39195914 Eh
One Electron Energy -5462.95882917 Eh
Two Electron Energy 2175.56687004 Eh
Potential Energy -3502.53846680 Eh
Kinetic Energy 1748.84002249 Eh
Virial Ratio 2.00277808
Dispersion correction -0.013563059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.81408 8.24800 0.43392
y 5.46538 -4.62144 0.84393
z 2.19610 -1.17025 1.02585
μ [Debye] 3.55205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69844431 Eh
Final Single Point Energy -1753.71200737
CPCM Dielectric -0.02180487 Eh
Nuclear Repulsion 1533.69351482 Eh
Dispersion correction -0.013563059 Eh

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