GENERAL INFO

Title: Ethoprophos_CONF1036_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383879
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 C6 1.834452
S1 P3 2.073270
S2 C7 1.834539
S2 P3 2.079134
P3 O4 1.597403
P3 O5 1.489690
O4 C12 1.447003
C6 C8 1.517878
C6 H15 1.092022
C6 H14 1.089891
C7 C9 1.517410
C7 H16 1.091590
C7 H17 1.088309
C8 C10 1.521964
C8 H19 1.091610
C8 H18 1.090538
C9 H20 1.092192
C9 H21 1.093479
C9 C11 1.518268
C10 H24 1.090283
C10 H23 1.091162
C10 H22 1.091249
C11 H27 1.090024
C11 H25 1.090574
C11 H26 1.091431
C12 C13 1.509379
C12 H28 1.091708
C12 H29 1.088191
C13 H32 1.089816
C13 H31 1.088855
C13 H30 1.090379

Solvation input

CPCM Dielectric -0.02435282Eh

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 -1604.67885232 Eh
Nuclear Repulsion 1292.51581674 Eh
Electronic Energy -2897.19466906 Eh
One Electron Energy -4779.65759427 Eh
Two Electron Energy 1882.46292522 Eh
Potential Energy -3204.99798711 Eh
Kinetic Energy 1600.31913480 Eh
Virial Ratio 2.00272428
Dispersion correction -0.013709198 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.56001 -6.60700 -0.04699
y 2.92794 -3.49557 -0.56763
z -6.98885 7.46688 0.47803
μ [Debye] 1.89004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67885232 Eh
Final Single Point Energy -1604.69256151
CPCM Dielectric -0.02435282 Eh
Nuclear Repulsion 1292.51581674 Eh
Dispersion correction -0.013709198 Eh

Report data Creative Commons License
This HTML file Creative Commons License