GENERAL INFO

Title: Ethoprophos_CONF577_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383831
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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 2.067805
S1 C6 1.834285
S2 C7 1.834510
S2 P3 2.083444
P3 O4 1.598707
P3 O5 1.487845
O4 C12 1.447889
C6 H15 1.091472
C6 H14 1.088135
C6 C8 1.520501
C7 H16 1.091358
C7 H17 1.088570
C7 C9 1.517281
C8 H18 1.092690
C8 C10 1.519043
C8 H19 1.092699
C9 H20 1.091917
C9 H21 1.093440
C9 C11 1.517953
C10 H23 1.090060
C10 H22 1.090786
C10 H24 1.091011
C11 H26 1.090027
C11 H27 1.090526
C11 H25 1.091465
C12 H29 1.088357
C12 H28 1.092287
C12 C13 1.508192
C13 H30 1.089011
C13 H32 1.090254
C13 H31 1.089856

Solvation input

CPCM Dielectric -0.02546456Eh

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 -1604.68085960 Eh
Nuclear Repulsion 1303.57310566 Eh
Electronic Energy -2908.25396526 Eh
One Electron Energy -4801.29962358 Eh
Two Electron Energy 1893.04565832 Eh
Potential Energy -3205.00941044 Eh
Kinetic Energy 1600.32855085 Eh
Virial Ratio 2.00271963
Dispersion correction -0.014708205 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.60243 -2.27670 0.32573
y 10.92219 -10.41747 0.50473
z 6.26733 -4.19367 2.07366
μ [Debye] 5.48753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.6808596 Eh
Final Single Point Energy -1604.6955678
CPCM Dielectric -0.02546456 Eh
Nuclear Repulsion 1303.57310566 Eh
Dispersion correction -0.014708205 Eh

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