GENERAL INFO

Title: Demeton-S-methyl_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385318
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 2.084504
S1 C7 1.827803
S2 C8 1.811704
S2 C9 1.820473
P3 O4 1.595845
P3 O6 1.478118
P3 O5 1.591159
O4 C11 1.431609
O5 C12 1.429438
C7 H14 1.089790
C7 H13 1.090337
C7 C8 1.514324
C8 H15 1.092938
C8 H16 1.091436
C9 H18 1.090498
C9 C10 1.516837
C9 H17 1.087980
C10 H19 1.090418
C10 H20 1.090829
C10 H21 1.089483
C11 H22 1.090452
C11 H24 1.090174
C11 H23 1.086981
C12 H27 1.091393
C12 H26 1.089648
C12 H25 1.087149

Solvation input

CPCM Dielectric -0.02383688Eh

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 -1601.28677029 Eh
Nuclear Repulsion 1174.97466068 Eh
Electronic Energy -2776.26143097 Eh
One Electron Energy -4542.87813125 Eh
Two Electron Energy 1766.61670028 Eh
Potential Energy -3198.30141477 Eh
Kinetic Energy 1597.01464448 Eh
Virial Ratio 2.00267507
Dispersion correction -0.011841247 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.31129 5.14736 0.83608
y -2.35977 2.90866 0.54888
z -8.75638 7.42178 -1.33460
μ [Debye] 4.23912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28677029 Eh
Final Single Point Energy -1601.29861153
CPCM Dielectric -0.02383688 Eh
Nuclear Repulsion 1174.97466068 Eh
Dispersion correction -0.011841247 Eh

Report data Creative Commons License
This HTML file Creative Commons License