GENERAL INFO

Title: Ethoprophos_CONF1148_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383866
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 1.835011
S1 P3 2.078200
S2 C7 1.832349
S2 P3 2.075909
P3 O4 1.598276
P3 O5 1.488794
O4 C12 1.450241
C6 H15 1.091748
C6 H14 1.088048
C6 C8 1.517040
C7 H16 1.089293
C7 H17 1.091924
C7 C9 1.520416
C8 H18 1.093710
C8 H19 1.091364
C8 C10 1.517919
C9 H20 1.092090
C9 H21 1.092184
C9 C11 1.521173
C10 H22 1.090082
C10 H23 1.091389
C10 H24 1.091030
C11 H27 1.090759
C11 H26 1.090104
C11 H25 1.090855
C12 H29 1.091015
C12 C13 1.505564
C12 H28 1.091661
C13 H30 1.089749
C13 H31 1.089672
C13 H32 1.089430

Solvation input

CPCM Dielectric -0.02423140Eh

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 -1604.68103963 Eh
Nuclear Repulsion 1271.81709077 Eh
Electronic Energy -2876.49813040 Eh
One Electron Energy -4737.83105862 Eh
Two Electron Energy 1861.33292821 Eh
Potential Energy -3205.00284843 Eh
Kinetic Energy 1600.32180880 Eh
Virial Ratio 2.00272397
Dispersion correction -0.013081000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.63466 1.37298 -0.26167
y 13.66040 -13.08421 0.57618
z -3.60014 3.94526 0.34511
μ [Debye] 1.83215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68103963 Eh
Final Single Point Energy -1604.69412063
CPCM Dielectric -0.0242314 Eh
Nuclear Repulsion 1271.81709077 Eh
Dispersion correction -0.013081000 Eh

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