GENERAL INFO

Title: Methidathion_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382172
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 2.075636
S1 C11 1.835891
S2 C12 1.781260
S2 C13 1.740721
S3 P4 1.920587
P4 O6 1.598490
P4 O5 1.602371
O5 C14 1.430761
O6 C15 1.436092
O7 C13 1.310832
O7 C16 1.433048
O8 C12 1.207466
N9 N10 1.362782
N9 C12 1.361137
N9 C11 1.429798
N10 C13 1.275069
C11 H17 1.085989
C11 H18 1.089406
C14 H19 1.090000
C14 H20 1.090774
C14 H21 1.086445
C15 H23 1.086036
C15 H24 1.090602
C15 H22 1.088922
C16 H25 1.085274
C16 H27 1.089756
C16 H26 1.089505

Solvation input

CPCM Dielectric -0.03064302Eh

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 -2181.77851350 Eh
Nuclear Repulsion 1847.75432403 Eh
Electronic Energy -4029.53283753 Eh
One Electron Energy -6684.67494630 Eh
Two Electron Energy 2655.14210877 Eh
Potential Energy -4358.24701509 Eh
Kinetic Energy 2176.46850159 Eh
Virial Ratio 2.00243974
Dispersion correction -0.015146120 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.36144 -1.17656 -1.53800
y 0.75696 -0.59800 0.15896
z 0.12167 -0.63310 -0.51143
μ [Debye] 4.13951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.7785135 Eh
Final Single Point Energy -2181.79365962
CPCM Dielectric -0.03064302 Eh
Nuclear Repulsion 1847.75432403 Eh
Dispersion correction -0.015146120 Eh

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