GENERAL INFO

Title: Methidathion_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382174
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 2.075045
S1 C11 1.837679
S2 C12 1.780716
S2 C13 1.740339
S3 P4 1.920684
P4 O6 1.599301
P4 O5 1.602503
O5 C14 1.430964
O6 C15 1.436332
O7 C13 1.310512
O7 C16 1.433650
O8 C12 1.207736
N9 N10 1.363467
N9 C12 1.361658
N9 C11 1.429383
N10 C13 1.275122
C11 H17 1.085507
C11 H18 1.088890
C14 H20 1.090096
C14 H21 1.089876
C14 H19 1.086324
C15 H24 1.088923
C15 H23 1.090788
C15 H22 1.085632
C16 H26 1.084978
C16 H25 1.089689
C16 H27 1.089532

Solvation input

CPCM Dielectric -0.03062569Eh

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 -2181.77871448 Eh
Nuclear Repulsion 1844.23629062 Eh
Electronic Energy -4026.01500510 Eh
One Electron Energy -6677.70661717 Eh
Two Electron Energy 2651.69161207 Eh
Potential Energy -4358.24294806 Eh
Kinetic Energy 2176.46423358 Eh
Virial Ratio 2.00244180
Dispersion correction -0.015041495 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.35900 -1.19363 -1.55263
y 0.32011 -0.25139 0.06872
z 0.14663 -0.67028 -0.52365
μ [Debye] 4.16855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77871448 Eh
Final Single Point Energy -2181.79375598
CPCM Dielectric -0.03062569 Eh
Nuclear Repulsion 1844.23629062 Eh
Dispersion correction -0.015041495 Eh

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