GENERAL INFO

Title: Ethoprophos_CONF266_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383855
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 1.833118
S1 P3 2.080411
S2 P3 2.071635
S2 C7 1.837478
P3 O5 1.485910
P3 O4 1.595736
O4 C12 1.443279
C6 C8 1.517560
C6 H14 1.091495
C6 H15 1.089508
C7 C9 1.519938
C7 H17 1.088720
C7 H16 1.089687
C8 C10 1.521636
C8 H19 1.091690
C8 H18 1.091610
C9 H20 1.092481
C9 H21 1.092576
C9 C11 1.519900
C10 H23 1.090864
C10 H24 1.091048
C10 H22 1.090108
C11 H27 1.090694
C11 H25 1.091169
C11 H26 1.089972
C12 H29 1.089238
C12 H28 1.092373
C12 C13 1.507362
C13 H30 1.090261
C13 H31 1.090129
C13 H32 1.089613

Solvation input

CPCM Dielectric -0.02696171Eh

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 -1604.68090395 Eh
Nuclear Repulsion 1274.92291264 Eh
Electronic Energy -2879.60381659 Eh
One Electron Energy -4744.03850102 Eh
Two Electron Energy 1864.43468443 Eh
Potential Energy -3205.00693591 Eh
Kinetic Energy 1600.32603195 Eh
Virial Ratio 2.00272124
Dispersion correction -0.012802464 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.86360 -0.74825 0.11535
y 0.11945 -0.32303 -0.20358
z -0.06361 1.93570 1.87209
μ [Debye] 4.79549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68090395 Eh
Final Single Point Energy -1604.69370642
CPCM Dielectric -0.02696171 Eh
Nuclear Repulsion 1274.92291264 Eh
Dispersion correction -0.012802464 Eh

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