GENERAL INFO

Title: Demeton-S-methyl_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385342
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 C7 1.836076
S1 P3 2.075664
S2 C9 1.819827
S2 C8 1.812498
P3 O5 1.594842
P3 O4 1.602899
P3 O6 1.479508
O4 C11 1.436023
O5 C12 1.430609
C7 C8 1.516819
C7 H14 1.089921
C7 H13 1.088066
C8 H16 1.089472
C8 H15 1.090604
C9 C10 1.515457
C9 H17 1.091255
C9 H18 1.091585
C10 H20 1.090983
C10 H21 1.089493
C10 H19 1.091619
C11 H24 1.090873
C11 H23 1.087025
C11 H22 1.089880
C12 H27 1.087302
C12 H25 1.090461
C12 H26 1.091376

Solvation input

CPCM Dielectric -0.02457420Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28721284 Eh
Nuclear Repulsion 1161.53152731 Eh
Electronic Energy -2762.81874015 Eh
One Electron Energy -4516.07249799 Eh
Two Electron Energy 1753.25375784 Eh
Potential Energy -3198.28338246 Eh
Kinetic Energy 1596.99616961 Eh
Virial Ratio 2.00268695
Dispersion correction -0.011901931 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.05898 5.31128 1.25230
y -7.93107 7.92788 -0.00318
z 6.46166 -5.05007 1.41159
μ [Debye] 4.79643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28721284 Eh
Final Single Point Energy -1601.29911477
CPCM Dielectric -0.0245742 Eh
Nuclear Repulsion 1161.53152731 Eh
Dispersion correction -0.011901931 Eh

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