GENERAL INFO

Title: fenitrothion_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389816
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 1.901296
P2 O4 1.604683
P2 O3 1.625127
P2 O5 1.589392
O3 C10 1.368201
O4 C16 1.424310
O5 C17 1.425186
O6 N8 1.206695
O7 N8 1.207294
N8 C11 1.459913
C9 C12 1.391759
C9 C15 1.501741
C9 C11 1.399599
C10 C12 1.383657
C10 C13 1.384929
C11 C14 1.388961
C12 H18 1.082018
C13 C14 1.379502
C13 H19 1.080508
C14 H20 1.079700
C15 H22 1.088355
C15 H21 1.088401
C15 H23 1.088716
C16 H25 1.090206
C16 H24 1.090946
C16 H26 1.087487
C17 H29 1.089656
C17 H27 1.087014
C17 H28 1.090857

Total SCF energy

Value Units
Total Energy -1520.70219247 Eh
Nuclear Repulsion 1542.12061564 Eh
Electronic Energy -3062.82280811 Eh
One Electron Energy -5154.47865311 Eh
Two Electron Energy 2091.65584500 Eh
Potential Energy -3036.86803540 Eh
Kinetic Energy 1516.16584293 Eh
Virial Ratio 2.00299199
Dispersion correction -0.012874908 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.07601 3.46516 -1.61086
y -7.17854 6.58179 -0.59675
z -11.17115 9.57331 -1.59784
μ [Debye] 5.96324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70219247 Eh
Final Single Point Energy -1520.71506738
Nuclear Repulsion 1542.12061564 Eh
Dispersion correction -0.012874908 Eh

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