GENERAL INFO

Title: Methidathion_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382170
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 2.084362
S1 C11 1.838854
S2 C12 1.782190
S2 C13 1.741906
S3 P4 1.920452
P4 O6 1.596403
P4 O5 1.599602
O5 C14 1.432385
O6 C15 1.433030
O7 C13 1.311526
O7 C16 1.433584
O8 C12 1.207391
N9 N10 1.363380
N9 C11 1.430726
N9 C12 1.357562
N10 C13 1.274392
C11 H18 1.085802
C11 H17 1.089303
C14 H19 1.089901
C14 H21 1.086093
C14 H20 1.091201
C15 H24 1.089769
C15 H23 1.090835
C15 H22 1.086141
C16 H27 1.090042
C16 H26 1.089602
C16 H25 1.085305

Solvation input

CPCM Dielectric -0.03141675Eh

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 -2181.77819984 Eh
Nuclear Repulsion 1851.48195995 Eh
Electronic Energy -4033.26015979 Eh
One Electron Energy -6691.61530506 Eh
Two Electron Energy 2658.35514527 Eh
Potential Energy -4358.24189895 Eh
Kinetic Energy 2176.46369911 Eh
Virial Ratio 2.00244181
Dispersion correction -0.015605549 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.29184 -1.62855 -1.33671
y 11.28674 -8.86383 2.42291
z -3.20067 2.17522 -1.02545
μ [Debye] 7.50103

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77819984 Eh
Final Single Point Energy -2181.79380539
CPCM Dielectric -0.03141675 Eh
Nuclear Repulsion 1851.48195995 Eh
Dispersion correction -0.015605549 Eh

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