GENERAL INFO

Title: Oxydemeton-methyl_CONF372_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381769
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 C10 1.814484
S1 O6 1.519797
S1 C8 1.819297
S2 P3 2.069232
S2 C9 1.833269
P3 O4 1.593190
P3 O7 1.481106
P3 O5 1.590663
O4 C12 1.432890
O5 C13 1.433805
C8 C9 1.513510
C8 H15 1.090846
C8 H14 1.092414
C9 H16 1.088723
C9 H17 1.088462
C10 H18 1.091401
C10 H19 1.091559
C10 C11 1.516275
C11 H22 1.088823
C11 H21 1.090165
C11 H20 1.089403
C12 H24 1.086360
C12 H23 1.090457
C12 H25 1.089089
C13 H26 1.086624
C13 H28 1.089736
C13 H27 1.088990

Solvation input

CPCM Dielectric -0.04946586Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50193615 Eh
Nuclear Repulsion 1297.05860568 Eh
Electronic Energy -2973.56054184 Eh
One Electron Energy -4889.65635300 Eh
Two Electron Energy 1916.09581117 Eh
Potential Energy -3348.38809276 Eh
Kinetic Energy 1671.88615661 Eh
Virial Ratio 2.00276082
Dispersion correction -0.012065700 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.59164 12.37284 -2.21881
y -6.99628 4.35171 -2.64457
z 6.09166 -4.60083 1.49082
μ [Debye] 9.55777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50193615 Eh
Final Single Point Energy -1676.51400185
CPCM Dielectric -0.04946586 Eh
Nuclear Repulsion 1297.05860568 Eh
Dispersion correction -0.012065700 Eh

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