GENERAL INFO

Title: Ethoprophos_CONF1064_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383873
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 P3 2.070568
S1 C6 1.839892
S2 C7 1.830162
S2 P3 2.069572
P3 O5 1.488588
P3 O4 1.600197
O4 C12 1.447939
C6 H14 1.089845
C6 C8 1.516627
C6 H15 1.089556
C7 C9 1.518037
C7 H17 1.091840
C7 H16 1.089905
C8 H18 1.092017
C8 C10 1.519932
C8 H19 1.093291
C9 C11 1.521707
C9 H20 1.091880
C9 H21 1.091657
C10 H24 1.091448
C10 H23 1.091510
C10 H22 1.089970
C11 H25 1.090999
C11 H27 1.090904
C11 H26 1.090052
C12 H29 1.091046
C12 H28 1.091361
C12 C13 1.505949
C13 H32 1.089980
C13 H30 1.090013
C13 H31 1.089870

Solvation input

CPCM Dielectric -0.02399712Eh

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 -1604.68195263 Eh
Nuclear Repulsion 1265.92812800 Eh
Electronic Energy -2870.61008062 Eh
One Electron Energy -4726.23893746 Eh
Two Electron Energy 1855.62885684 Eh
Potential Energy -3205.00813921 Eh
Kinetic Energy 1600.32618658 Eh
Virial Ratio 2.00272180
Dispersion correction -0.012649487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.83633 2.77702 -0.05931
y -4.22478 4.07279 -0.15200
z -6.95604 7.18436 0.22832
μ [Debye] 0.71330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68195263 Eh
Final Single Point Energy -1604.69460211
CPCM Dielectric -0.02399712 Eh
Nuclear Repulsion 1265.928128 Eh
Dispersion correction -0.012649487 Eh

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