GENERAL INFO

Title: Prothiofos_CONF569_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394054
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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
Cl1 C13 1.720679
Cl2 C18 1.728804
S3 C8 1.836566
S3 P5 2.067239
S4 P5 1.924623
P5 O6 1.638402
P5 O7 1.592411
O6 C11 1.365633
O7 C12 1.445177
C8 H19 1.090235
C8 H20 1.089774
C8 C9 1.518990
C9 H21 1.093272
C9 C10 1.520232
C9 H22 1.092236
C10 H24 1.091540
C10 H23 1.091983
C10 H25 1.090364
C11 C14 1.385930
C11 C13 1.390910
C12 C15 1.508221
C12 H26 1.091739
C12 H27 1.088702
C13 C16 1.385303
C14 C17 1.384619
C14 H28 1.080988
C15 H29 1.090775
C15 H30 1.090010
C15 H31 1.090385
C16 C18 1.384859
C16 H32 1.081247
C17 H33 1.081137
C17 C18 1.385284

Solvation input

CPCM Dielectric -0.01448501Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2637.00937019 Eh
Nuclear Repulsion 2121.33475585 Eh
Electronic Energy -4758.34412604 Eh
One Electron Energy -7855.07602009 Eh
Two Electron Energy 3096.73189405 Eh
Potential Energy -5268.02242632 Eh
Kinetic Energy 2631.01305614 Eh
Virial Ratio 2.00227909
Dispersion correction -0.016490272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.57732 -29.48671 1.09061
y -6.98665 7.12493 0.13828
z 6.44845 -6.23701 0.21144
μ [Debye] 2.84552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00937019 Eh
Final Single Point Energy -2637.02586046
CPCM Dielectric -0.01448501 Eh
Nuclear Repulsion 2121.33475585 Eh
Dispersion correction -0.016490272 Eh

Report data Creative Commons License
This HTML file Creative Commons License