GENERAL INFO

Title: Ethoprophos_CONF1058_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383955
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 P3 2.085398
S1 C6 1.832645
S2 P3 2.077499
S2 C7 1.831777
P3 O4 1.598886
P3 O5 1.485941
O4 C12 1.446858
C6 H15 1.091710
C6 H14 1.089264
C6 C8 1.517210
C7 H16 1.089740
C7 C9 1.520295
C7 H17 1.091174
C8 H18 1.091348
C8 H19 1.092200
C8 C10 1.521824
C9 H20 1.092314
C9 H21 1.092451
C9 C11 1.521457
C10 H24 1.091290
C10 H23 1.090533
C10 H22 1.091479
C11 H27 1.091249
C11 H26 1.090378
C11 H25 1.091170
C12 C13 1.508288
C12 H28 1.088793
C12 H29 1.091162
C13 H30 1.089990
C13 H31 1.090956
C13 H32 1.090224

Solvation input

CPCM Dielectric -0.01863198Eh

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 -1604.68990286 Eh
Nuclear Repulsion 1269.00768008 Eh
Electronic Energy -2873.69758294 Eh
One Electron Energy -4732.20059600 Eh
Two Electron Energy 1858.50301306 Eh
Potential Energy -3204.99998048 Eh
Kinetic Energy 1600.31007763 Eh
Virial Ratio 2.00273686
Dispersion correction -0.012908132 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.64814 1.57228 -0.07586
y 14.37561 -13.95594 0.41967
z -7.87453 7.97329 0.09875
μ [Debye] 1.11268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68990286 Eh
Final Single Point Energy -1604.70281099
CPCM Dielectric -0.01863198 Eh
Nuclear Repulsion 1269.00768008 Eh
Dispersion correction -0.012908132 Eh

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