GENERAL INFO

Title: Fenthion_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383462
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 1.772935
S1 C14 1.811953
S2 P3 1.914184
P3 O6 1.601460
P3 O4 1.615505
P3 O5 1.589418
O4 C8 1.376165
O5 C15 1.422259
O6 C16 1.424019
C7 C10 1.391185
C7 C9 1.401005
C7 C13 1.498401
C8 C11 1.384218
C8 C10 1.384549
C9 C12 1.391580
C10 H17 1.082389
C11 C12 1.384248
C11 H18 1.081655
C12 H19 1.081844
C13 H20 1.088718
C13 H22 1.088922
C13 H21 1.091995
C14 H23 1.088989
C14 H25 1.088054
C14 H24 1.087862
C15 H26 1.091027
C15 H27 1.090709
C15 H28 1.086812
C16 H31 1.090232
C16 H30 1.087381
C16 H29 1.090164

Total SCF energy

Value Units
Total Energy -1753.69155283 Eh
Nuclear Repulsion 1549.74550086 Eh
Electronic Energy -3303.43705370 Eh
One Electron Energy -5494.02807008 Eh
Two Electron Energy 2190.59101638 Eh
Potential Energy -3502.58566035 Eh
Kinetic Energy 1748.89410752 Eh
Virial Ratio 2.00274313
Dispersion correction -0.014260217 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.26272 9.28355 0.02084
y 2.21292 -2.20831 0.00461
z -0.84429 1.29258 0.44829
μ [Debye] 1.14076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69155283 Eh
Final Single Point Energy -1753.70581305
Nuclear Repulsion 1549.74550086 Eh
Dispersion correction -0.014260217 Eh

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