GENERAL INFO

Title: Prothiofos_CONF379_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394368
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 1.716133
Cl2 C18 1.725440
S3 C8 1.829067
S3 P5 2.083585
S4 P5 1.920879
P5 O6 1.630869
P5 O7 1.592961
O6 C11 1.363316
O7 C12 1.431696
C8 C9 1.517864
C8 H19 1.092011
C8 H20 1.089047
C9 H21 1.091636
C9 H22 1.094024
C9 C10 1.520009
C10 H25 1.090451
C10 H24 1.091279
C10 H23 1.089606
C11 C13 1.390977
C11 C14 1.386260
C12 H26 1.089244
C12 H27 1.092441
C12 C15 1.511555
C13 C16 1.385262
C14 H28 1.081129
C14 C17 1.384515
C15 H30 1.089243
C15 H31 1.090208
C15 H29 1.089703
C16 C18 1.385093
C16 H32 1.080499
C17 C18 1.385041
C17 H33 1.080617

Total SCF energy

Value Units
Total Energy -2636.99102284 Eh
Nuclear Repulsion 2148.92620347 Eh
Electronic Energy -4785.91722631 Eh
One Electron Energy -7909.48895640 Eh
Two Electron Energy 3123.57173010 Eh
Potential Energy -5268.05766717 Eh
Kinetic Energy 2631.06664433 Eh
Virial Ratio 2.00225170
Dispersion correction -0.018348130 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.00504 -38.11912 0.88592
y -13.83228 13.31101 -0.52127
z 5.82440 -5.80206 0.02234
μ [Debye] 2.61332

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99102284 Eh
Final Single Point Energy -2637.00937097
Nuclear Repulsion 2148.92620347 Eh
Dispersion correction -0.018348130 Eh

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