GENERAL INFO

Title: Prothiofos_CONF189_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394427
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 1.718686
Cl2 C18 1.725080
S3 C8 1.827474
S3 P5 2.070663
S4 P5 1.913086
P5 O6 1.628521
P5 O7 1.606125
O6 C11 1.361718
O7 C12 1.434505
C8 H20 1.092097
C8 H19 1.090023
C8 C9 1.517712
C9 C10 1.519116
C9 H21 1.093893
C9 H22 1.091382
C10 H25 1.089602
C10 H23 1.091677
C10 H24 1.089540
C11 C14 1.386477
C11 C13 1.390869
C12 H27 1.093767
C12 H26 1.092956
C12 C15 1.509437
C13 C16 1.384985
C14 H28 1.081157
C14 C17 1.383596
C15 H30 1.089858
C15 H31 1.089598
C15 H29 1.090019
C16 H32 1.080624
C16 C18 1.384266
C17 C18 1.385136
C17 H33 1.080632

Total SCF energy

Value Units
Total Energy -2636.99409876 Eh
Nuclear Repulsion 2131.92122602 Eh
Electronic Energy -4768.91532478 Eh
One Electron Energy -7875.46877335 Eh
Two Electron Energy 3106.55344856 Eh
Potential Energy -5268.04709280 Eh
Kinetic Energy 2631.05299403 Eh
Virial Ratio 2.00225807
Dispersion correction -0.018233647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.35640 -29.37935 0.97705
y -0.47583 0.85130 0.37547
z 0.60462 -0.70146 -0.09684
μ [Debye] 2.67190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99409876 Eh
Final Single Point Energy -2637.01233241
Nuclear Repulsion 2131.92122602 Eh
Dispersion correction -0.018233647 Eh

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