GENERAL INFO

Title: Methidathion_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382178
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 2.075807
S1 C11 1.836615
S2 C12 1.782168
S2 C13 1.741388
S3 P4 1.920550
P4 O6 1.597030
P4 O5 1.601582
O5 C14 1.431081
O6 C15 1.436209
O7 C13 1.310319
O7 C16 1.433098
O8 C12 1.207336
N9 N10 1.363439
N9 C12 1.360742
N9 C11 1.429339
N10 C13 1.275217
C11 H18 1.088874
C11 H17 1.085800
C14 H20 1.089542
C14 H21 1.089901
C14 H19 1.085641
C15 H23 1.085843
C15 H22 1.088716
C15 H24 1.090607
C16 H26 1.085055
C16 H25 1.089579
C16 H27 1.089671

Solvation input

CPCM Dielectric -0.03068384Eh

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 -2181.77949428 Eh
Nuclear Repulsion 1835.81258592 Eh
Electronic Energy -4017.59208020 Eh
One Electron Energy -6660.88181087 Eh
Two Electron Energy 2643.28973067 Eh
Potential Energy -4358.25169406 Eh
Kinetic Energy 2176.47219978 Eh
Virial Ratio 2.00243848
Dispersion correction -0.014814515 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.47319 -1.14209 -1.61527
y -0.67173 0.54932 -0.12240
z -0.78706 0.01185 -0.77520
μ [Debye] 4.56465

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77949428 Eh
Final Single Point Energy -2181.7943088
CPCM Dielectric -0.03068384 Eh
Nuclear Repulsion 1835.81258592 Eh
Dispersion correction -0.014814515 Eh

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