GENERAL INFO

Title: Ethoprophos_CONF999_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383800
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 1.839445
S1 P3 2.069192
S2 C7 1.838143
S2 P3 2.074202
P3 O5 1.489955
P3 O4 1.600212
O4 C12 1.447365
C6 H14 1.089565
C6 H15 1.089517
C6 C8 1.519687
C7 H16 1.090214
C7 H17 1.091021
C7 C9 1.516912
C8 H18 1.092382
C8 C10 1.519434
C8 H19 1.093069
C9 C11 1.517824
C9 H20 1.093880
C9 H21 1.090565
C10 H22 1.091281
C10 H24 1.090564
C10 H23 1.089923
C11 H25 1.089588
C11 H26 1.090709
C11 H27 1.090748
C12 C13 1.507844
C12 H28 1.088850
C12 H29 1.090460
C13 H32 1.089451
C13 H31 1.090199
C13 H30 1.089766

Solvation input

CPCM Dielectric -0.02347225Eh

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 -1604.67989940 Eh
Nuclear Repulsion 1276.86187336 Eh
Electronic Energy -2881.54177276 Eh
One Electron Energy -4748.22678846 Eh
Two Electron Energy 1866.68501570 Eh
Potential Energy -3205.00651792 Eh
Kinetic Energy 1600.32661852 Eh
Virial Ratio 2.00272025
Dispersion correction -0.012964748 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.86071 2.17083 0.31012
y 4.55057 -4.69604 -0.14547
z -7.11176 7.20951 0.09775
μ [Debye] 0.90542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.6798994 Eh
Final Single Point Energy -1604.69286415
CPCM Dielectric -0.02347225 Eh
Nuclear Repulsion 1276.86187336 Eh
Dispersion correction -0.012964748 Eh

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