GENERAL INFO

Title: Fenthion_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383464
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 C9 1.773130
S1 C14 1.813172
S2 P3 1.905240
P3 O4 1.611773
P3 O6 1.597156
P3 O5 1.601654
O4 C8 1.372368
O5 C15 1.422536
O6 C16 1.423421
C7 C9 1.400150
C7 C13 1.499146
C7 C10 1.389306
C8 C11 1.384589
C8 C10 1.387154
C9 C12 1.389185
C10 H17 1.083214
C11 H18 1.080494
C11 C12 1.385004
C12 H19 1.082084
C13 H21 1.088995
C13 H22 1.089456
C13 H20 1.090887
C14 H24 1.088512
C14 H25 1.088130
C14 H23 1.088881
C15 H26 1.087200
C15 H27 1.091332
C15 H28 1.091413
C16 H30 1.090412
C16 H29 1.087044
C16 H31 1.090743

Total SCF energy

Value Units
Total Energy -1753.69078942 Eh
Nuclear Repulsion 1534.42379954 Eh
Electronic Energy -3288.11458896 Eh
One Electron Energy -5463.24083079 Eh
Two Electron Energy 2175.12624184 Eh
Potential Energy -3502.57587068 Eh
Kinetic Energy 1748.88508126 Eh
Virial Ratio 2.00274787
Dispersion correction -0.013871929 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.77013 12.30045 -0.46968
y -2.21124 1.90136 -0.30988
z 1.61053 -1.04554 0.56499
μ [Debye] 2.02682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69078942 Eh
Final Single Point Energy -1753.70466135
Nuclear Repulsion 1534.42379954 Eh
Dispersion correction -0.013871929 Eh

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