GENERAL INFO

Title: Methidathion_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382180
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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 P4 2.076517
S1 C11 1.835623
S2 C12 1.781887
S2 C13 1.741735
S3 P4 1.920890
P4 O5 1.594442
P4 O6 1.605032
O5 C14 1.436132
O6 C15 1.430999
O7 C13 1.309984
O7 C16 1.433432
O8 C12 1.207581
N9 N10 1.363398
N9 C12 1.359705
N9 C11 1.429092
N10 C13 1.275543
C11 H17 1.085211
C11 H18 1.089219
C14 H21 1.090316
C14 H20 1.088467
C14 H19 1.085878
C15 H22 1.089620
C15 H23 1.086164
C15 H24 1.090405
C16 H26 1.085209
C16 H25 1.089712
C16 H27 1.089497

Solvation input

CPCM Dielectric -0.02985209Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2181.77997763 Eh
Nuclear Repulsion 1841.89546550 Eh
Electronic Energy -4023.67544313 Eh
One Electron Energy -6672.62675804 Eh
Two Electron Energy 2648.95131491 Eh
Potential Energy -4358.24300932 Eh
Kinetic Energy 2176.46303169 Eh
Virial Ratio 2.00244293
Dispersion correction -0.015529699 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.15230 0.91721 -2.23509
y 4.75635 -3.58017 1.17618
z 1.60657 -1.75558 -0.14901
μ [Debye] 6.43092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77997763 Eh
Final Single Point Energy -2181.79550733
CPCM Dielectric -0.02985209 Eh
Nuclear Repulsion 1841.8954655 Eh
Dispersion correction -0.015529699 Eh

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