GENERAL INFO

Title: fenitrothion_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389828
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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
S1 P2 1.900929
P2 O3 1.623314
P2 O4 1.590065
P2 O5 1.604478
O3 C10 1.368655
O4 C16 1.426117
O5 C17 1.424030
O6 N8 1.207180
O7 N8 1.207118
N8 C11 1.459342
C9 C12 1.392538
C9 C15 1.501320
C9 C11 1.398376
C10 C13 1.385116
C10 C12 1.383427
C11 C14 1.388883
C12 H18 1.081851
C13 C14 1.378884
C13 H19 1.080720
C14 H20 1.079888
C15 H22 1.088534
C15 H23 1.088115
C15 H21 1.088317
C16 H26 1.090885
C16 H25 1.089584
C16 H24 1.087086
C17 H27 1.087129
C17 H28 1.089944
C17 H29 1.090954

Total SCF energy

Value Units
Total Energy -1520.70262308 Eh
Nuclear Repulsion 1541.87565089 Eh
Electronic Energy -3062.57827396 Eh
One Electron Energy -5154.03977354 Eh
Two Electron Energy 2091.46149958 Eh
Potential Energy -3036.87013916 Eh
Kinetic Energy 1516.16751608 Eh
Virial Ratio 2.00299116
Dispersion correction -0.012954085 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.56369 3.87069 -1.69300
y 2.44202 -1.73689 0.70513
z -1.77079 0.86956 -0.90123
μ [Debye] 5.19404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70262308 Eh
Final Single Point Energy -1520.71557716
Nuclear Repulsion 1541.87565089 Eh
Dispersion correction -0.012954085 Eh

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