GENERAL INFO

Title: Ethoprophos_CONF270_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383853
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 2.072230
S1 C6 1.841591
S2 C7 1.829795
S2 P3 2.079920
P3 O5 1.486162
P3 O4 1.596146
O4 C12 1.443902
C6 C8 1.519554
C6 H14 1.087623
C6 H15 1.089463
C7 C9 1.517794
C7 H16 1.089220
C7 H17 1.091415
C8 C10 1.520077
C8 H18 1.093163
C8 H19 1.092775
C9 C11 1.522588
C9 H21 1.092094
C9 H20 1.092168
C10 H22 1.091615
C10 H24 1.090052
C10 H23 1.090850
C11 H26 1.091709
C11 H25 1.090419
C11 H27 1.091547
C12 H29 1.092513
C12 H28 1.089634
C12 C13 1.507523
C13 H32 1.090480
C13 H31 1.090154
C13 H30 1.090135

Solvation input

CPCM Dielectric -0.02739582Eh

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 -1604.68049407 Eh
Nuclear Repulsion 1277.34375397 Eh
Electronic Energy -2882.02424804 Eh
One Electron Energy -4748.87040566 Eh
Two Electron Energy 1866.84615762 Eh
Potential Energy -3204.99667042 Eh
Kinetic Energy 1600.31617635 Eh
Virial Ratio 2.00272716
Dispersion correction -0.012888681 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.63830 1.34129 -0.29701
y 2.03108 -2.01720 0.01388
z -0.30619 2.30463 1.99844
μ [Debye] 5.13555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68049407 Eh
Final Single Point Energy -1604.69338275
CPCM Dielectric -0.02739582 Eh
Nuclear Repulsion 1277.34375397 Eh
Dispersion correction -0.012888681 Eh

Report data Creative Commons License
This HTML file Creative Commons License