GENERAL INFO

Title: Prothiofos_CONF164_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394242
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 1.722088
Cl2 C18 1.729345
S3 C8 1.835273
S3 P5 2.066800
S4 P5 1.921043
P5 O7 1.596487
P5 O6 1.636423
O6 C11 1.363804
O7 C12 1.443637
C8 C9 1.516290
C8 H19 1.091024
C8 H20 1.090565
C9 H22 1.091393
C9 C10 1.520885
C9 H21 1.092419
C10 H23 1.090409
C10 H25 1.091440
C10 H24 1.091484
C11 C14 1.386269
C11 C13 1.389980
C12 C15 1.507594
C12 H26 1.088863
C12 H27 1.091684
C13 C16 1.385468
C14 H28 1.081830
C14 C17 1.384345
C15 H30 1.090032
C15 H29 1.090796
C15 H31 1.090244
C16 H32 1.081180
C16 C18 1.384595
C17 H33 1.081113
C17 C18 1.385609

Solvation input

CPCM Dielectric -0.01497401Eh

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 -2637.01078809 Eh
Nuclear Repulsion 2119.24632532 Eh
Electronic Energy -4756.25711341 Eh
One Electron Energy -7850.66871311 Eh
Two Electron Energy 3094.41159970 Eh
Potential Energy -5268.01983809 Eh
Kinetic Energy 2631.00905000 Eh
Virial Ratio 2.00228115
Dispersion correction -0.017852012 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.45359 -34.36798 1.08561
y -5.90157 6.40798 0.50641
z 9.12913 -9.08171 0.04742
μ [Debye] 3.04723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.01078809 Eh
Final Single Point Energy -2637.0286401
CPCM Dielectric -0.01497401 Eh
Nuclear Repulsion 2119.24632532 Eh
Dispersion correction -0.017852012 Eh

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