GENERAL INFO

Title: Demeton-S-methyl_CONF127_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385382
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 1.837958
S1 P3 2.068981
S2 C9 1.826397
S2 C8 1.814304
P3 O5 1.596664
P3 O4 1.594620
P3 O6 1.482535
O4 C11 1.434618
O5 C12 1.432223
C7 H14 1.088699
C7 H13 1.089652
C7 C8 1.515049
C8 H15 1.089433
C8 H16 1.091117
C9 C10 1.516583
C9 H18 1.091477
C9 H17 1.090854
C10 H19 1.092170
C10 H20 1.089882
C10 H21 1.090086
C11 H24 1.086767
C11 H23 1.089496
C11 H22 1.090094
C12 H25 1.089850
C12 H26 1.087023
C12 H27 1.090679

Solvation input

CPCM Dielectric -0.02128218Eh

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 -1601.28676830 Eh
Nuclear Repulsion 1145.21132611 Eh
Electronic Energy -2746.49809441 Eh
One Electron Energy -4483.63065425 Eh
Two Electron Energy 1737.13255983 Eh
Potential Energy -3198.29106100 Eh
Kinetic Energy 1597.00429270 Eh
Virial Ratio 2.00268157
Dispersion correction -0.010891112 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.51485 7.42153 0.90668
y -8.55826 8.11991 -0.43834
z 0.84348 -0.49987 0.34361
μ [Debye] 2.70470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2867683 Eh
Final Single Point Energy -1601.29765941
CPCM Dielectric -0.02128218 Eh
Nuclear Repulsion 1145.21132611 Eh
Dispersion correction -0.010891112 Eh

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