GENERAL INFO

Title: Prothiofos_CONF615_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394308
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 1.716827
Cl2 C18 1.725587
S3 P5 2.065078
S3 C8 1.832614
S4 P5 1.921819
P5 O7 1.594892
P5 O6 1.638094
O6 C11 1.365201
O7 C12 1.435851
C8 C9 1.517575
C8 H19 1.091090
C8 H20 1.090297
C9 H21 1.092263
C9 C10 1.522355
C9 H22 1.090993
C10 H24 1.089466
C10 H25 1.090877
C10 H23 1.091214
C11 C14 1.386286
C11 C13 1.391644
C12 H27 1.089237
C12 H26 1.091905
C12 C15 1.510137
C13 C16 1.385305
C14 C17 1.385016
C14 H28 1.081133
C15 H31 1.089425
C15 H30 1.090616
C15 H29 1.089781
C16 H32 1.080535
C16 C18 1.384973
C17 H33 1.080609
C17 C18 1.385321

Total SCF energy

Value Units
Total Energy -2636.99084883 Eh
Nuclear Repulsion 2135.51907191 Eh
Electronic Energy -4772.50992074 Eh
One Electron Energy -7882.68908214 Eh
Two Electron Energy 3110.17916140 Eh
Potential Energy -5268.04801766 Eh
Kinetic Energy 2631.05716883 Eh
Virial Ratio 2.00225525
Dispersion correction -0.018756328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.47893 -27.06757 0.41136
y -17.13000 17.05386 -0.07614
z 13.68210 -13.41212 0.26998
μ [Debye] 1.26555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99084883 Eh
Final Single Point Energy -2637.00960516
Nuclear Repulsion 2135.51907191 Eh
Dispersion correction -0.018756328 Eh

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