GENERAL INFO

Title: Demeton-S-methyl_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385327
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 P3 2.086088
S1 C7 1.826927
S2 C8 1.805393
S2 C9 1.817761
P3 O4 1.595449
P3 O6 1.476699
P3 O5 1.592413
O4 C11 1.429593
O5 C12 1.427210
C7 H14 1.090999
C7 C8 1.516946
C7 H13 1.088487
C8 H16 1.091248
C8 H15 1.093087
C9 H17 1.091074
C9 C10 1.516414
C9 H18 1.089548
C10 H21 1.089901
C10 H19 1.090790
C10 H20 1.090520
C11 H23 1.089368
C11 H22 1.089619
C11 H24 1.087494
C12 H26 1.092028
C12 H27 1.087460
C12 H25 1.089907

Solvation input

CPCM Dielectric -0.02266796Eh

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 -1601.28562640 Eh
Nuclear Repulsion 1185.67980823 Eh
Electronic Energy -2786.96543463 Eh
One Electron Energy -4565.11352042 Eh
Two Electron Energy 1778.14808579 Eh
Potential Energy -3198.30795034 Eh
Kinetic Energy 1597.02232394 Eh
Virial Ratio 2.00266953
Dispersion correction -0.011765757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.81600 8.89694 0.08094
y -2.22870 3.59564 1.36694
z 1.07396 -0.58219 0.49177
μ [Debye] 3.69822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.2856264 Eh
Final Single Point Energy -1601.29739216
CPCM Dielectric -0.02266796 Eh
Nuclear Repulsion 1185.67980823 Eh
Dispersion correction -0.011765757 Eh

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