GENERAL INFO

Title: Ethoprophos_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383964
Program: Orca 5.0.2 - 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 1.835948
S1 P3 2.079711
S2 P3 2.082896
S2 C7 1.835003
P3 O5 1.482710
P3 O4 1.595980
O4 C12 1.440121
C6 H15 1.091839
C6 H14 1.088996
C6 C8 1.516550
C7 H17 1.092061
C7 C9 1.517865
C7 H16 1.089190
C8 C10 1.518023
C8 H18 1.094039
C8 H19 1.091861
C9 H21 1.092027
C9 H20 1.094046
C9 C11 1.518340
C10 H24 1.090401
C10 H23 1.090733
C10 H22 1.091935
C11 H27 1.091770
C11 H25 1.090657
C11 H26 1.090496
C12 C13 1.508863
C12 H29 1.092836
C12 H28 1.089976
C13 H30 1.090235
C13 H31 1.090724
C13 H32 1.090021

Solvation input

CPCM Dielectric -0.02132427Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1604.68884841 Eh
Nuclear Repulsion 1310.93750514 Eh
Electronic Energy -2915.62635355 Eh
One Electron Energy -4815.91982776 Eh
Two Electron Energy 1900.29347421 Eh
Potential Energy -3205.01261476 Eh
Kinetic Energy 1600.32376635 Eh
Virial Ratio 2.00272762
Dispersion correction -0.014825405 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.71845 4.42040 -0.29805
y 2.93615 -2.82128 0.11487
z 7.45633 -5.93618 1.52015
μ [Debye] 3.94828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68884841 Eh
Final Single Point Energy -1604.70367382
CPCM Dielectric -0.02132427 Eh
Nuclear Repulsion 1310.93750514 Eh
Dispersion correction -0.014825405 Eh

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