GENERAL INFO

Title: fenitrothion_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389836
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 1.908709
P2 O5 1.591863
P2 O3 1.620823
P2 O4 1.592110
O3 C10 1.359665
O4 C16 1.424638
O5 C17 1.424235
O6 N8 1.207207
O7 N8 1.207615
N8 C11 1.457701
C9 C12 1.389343
C9 C15 1.501571
C9 C11 1.399812
C10 C13 1.387657
C10 C12 1.387008
C11 C14 1.387475
C12 H18 1.082216
C13 C14 1.379739
C13 H19 1.079776
C14 H20 1.079831
C15 H23 1.088181
C15 H22 1.088523
C15 H21 1.088398
C16 H25 1.086804
C16 H26 1.090300
C16 H24 1.090789
C17 H27 1.090537
C17 H28 1.090668
C17 H29 1.086787

Total SCF energy

Value Units
Total Energy -1520.70437056 Eh
Nuclear Repulsion 1527.33045273 Eh
Electronic Energy -3048.03482329 Eh
One Electron Energy -5124.88246332 Eh
Two Electron Energy 2076.84764004 Eh
Potential Energy -3036.87198642 Eh
Kinetic Energy 1516.16761586 Eh
Virial Ratio 2.00299225
Dispersion correction -0.012235705 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.13486 4.09998 -2.03488
y 6.10909 -5.30876 0.80033
z -2.17645 1.64235 -0.53410
μ [Debye] 5.72131

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70437056 Eh
Final Single Point Energy -1520.71660626
Nuclear Repulsion 1527.33045273 Eh
Dispersion correction -0.012235705 Eh

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