GENERAL INFO

Title: Ethoprophos_CONF918_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383802
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 1.828414
S1 P3 2.075293
S2 P3 2.071639
S2 C7 1.835946
P3 O4 1.595763
P3 O5 1.488039
O4 C12 1.447782
C6 H14 1.091538
C6 H15 1.091334
C6 C8 1.517767
C7 H17 1.090576
C7 C9 1.517120
C7 H16 1.091037
C8 H18 1.090537
C8 H19 1.091743
C8 C10 1.521269
C9 H20 1.093510
C9 C11 1.518893
C9 H21 1.091193
C10 H24 1.090103
C10 H23 1.091034
C10 H22 1.091170
C11 H26 1.090018
C11 H27 1.091402
C11 H25 1.091030
C12 H28 1.088614
C12 H29 1.092422
C12 C13 1.507301
C13 H30 1.089713
C13 H31 1.089410
C13 H32 1.090131

Solvation input

CPCM Dielectric -0.02625535Eh

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 -1604.68306681 Eh
Nuclear Repulsion 1283.95182801 Eh
Electronic Energy -2888.63489482 Eh
One Electron Energy -4761.95744941 Eh
Two Electron Energy 1873.32255460 Eh
Potential Energy -3205.01513823 Eh
Kinetic Energy 1600.33207142 Eh
Virial Ratio 2.00271881
Dispersion correction -0.013656672 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.75821 -1.29190 1.46632
y 1.44274 -0.60785 0.83489
z 7.19741 -6.12672 1.07069
μ [Debye] 5.07946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68306681 Eh
Final Single Point Energy -1604.69672348
CPCM Dielectric -0.02625535 Eh
Nuclear Repulsion 1283.95182801 Eh
Dispersion correction -0.013656672 Eh

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