GENERAL INFO

Title: Prothiofos_CONF543_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393810
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 1.720175
Cl2 C18 1.728810
S3 C8 1.835692
S3 P5 2.072423
S4 P5 1.919683
P5 O7 1.594165
P5 O6 1.640844
O6 C11 1.369083
O7 C12 1.449526
C8 H19 1.090236
C8 C9 1.517616
C8 H20 1.089522
C9 H22 1.093796
C9 H21 1.092501
C9 C10 1.517333
C10 H24 1.090744
C10 H23 1.090090
C10 H25 1.090332
C11 C13 1.390022
C11 C14 1.384558
C12 H27 1.091768
C12 C15 1.504599
C12 H26 1.090592
C13 C16 1.385275
C14 H28 1.081658
C14 C17 1.385112
C15 H29 1.089808
C15 H30 1.089965
C15 H31 1.089756
C16 H32 1.081045
C16 C18 1.385566
C17 H33 1.080748
C17 C18 1.385039

Solvation input

CPCM Dielectric -0.01634249Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2636.99535661 Eh
Nuclear Repulsion 2149.36868740 Eh
Electronic Energy -4786.36404401 Eh
One Electron Energy -7911.16407701 Eh
Two Electron Energy 3124.80003300 Eh
Potential Energy -5268.02422845 Eh
Kinetic Energy 2631.02887184 Eh
Virial Ratio 2.00226774
Dispersion correction -0.018648096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.79035 -26.03652 0.75383
y -12.55081 11.86808 -0.68273
z 2.21414 -2.69813 -0.48399
μ [Debye] 2.86291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99535661 Eh
Final Single Point Energy -2637.0140047
CPCM Dielectric -0.01634249 Eh
Nuclear Repulsion 2149.3686874 Eh
Dispersion correction -0.018648096 Eh

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