GENERAL INFO

Title: Prothiofos_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394312
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 1.716155
Cl2 C18 1.725473
S3 P5 2.085425
S3 C8 1.828086
S4 P5 1.919689
P5 O7 1.592391
P5 O6 1.632572
O6 C11 1.361362
O7 C12 1.432502
C8 C9 1.518258
C8 H20 1.092251
C8 H19 1.089692
C9 H21 1.094132
C9 H22 1.091658
C9 C10 1.520161
C10 H24 1.091376
C10 H23 1.090135
C10 H25 1.089634
C11 C13 1.391213
C11 C14 1.386856
C12 H26 1.089165
C12 H27 1.092541
C12 C15 1.512101
C13 C16 1.385558
C14 H28 1.081173
C14 C17 1.384128
C15 H31 1.089258
C15 H29 1.090320
C15 H30 1.089398
C16 H32 1.080519
C16 C18 1.384455
C17 H33 1.080565
C17 C18 1.385587

Total SCF energy

Value Units
Total Energy -2636.99198501 Eh
Nuclear Repulsion 2196.18254347 Eh
Electronic Energy -4833.17452848 Eh
One Electron Energy -8003.95062630 Eh
Two Electron Energy 3170.77609781 Eh
Potential Energy -5268.05765392 Eh
Kinetic Energy 2631.06566891 Eh
Virial Ratio 2.00225244
Dispersion correction -0.020787472 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.37372 -23.69062 0.68310
y -8.86992 8.51094 -0.35898
z 6.15385 -6.12262 0.03123
μ [Debye] 1.96306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99198501 Eh
Final Single Point Energy -2637.01277248
Nuclear Repulsion 2196.18254347 Eh
Dispersion correction -0.020787472 Eh

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