GENERAL INFO

Title: Methidathion_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382221
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 2.108051
S1 C11 1.828860
S2 C12 1.797321
S2 C13 1.742427
S3 P4 1.909792
P4 O5 1.609283
P4 O6 1.596307
O5 C14 1.422674
O6 C15 1.422941
O7 C16 1.429572
O7 C13 1.312686
O8 C12 1.196496
N9 N10 1.359833
N9 C12 1.368930
N9 C11 1.425759
N10 C13 1.271397
C11 H17 1.087047
C11 H18 1.089532
C14 H20 1.086992
C14 H19 1.091987
C14 H21 1.090415
C15 H24 1.091290
C15 H23 1.090142
C15 H22 1.087285
C16 H27 1.085673
C16 H25 1.090284
C16 H26 1.089577

Total SCF energy

Value Units
Total Energy -2181.76662015 Eh
Nuclear Repulsion 1818.50123573 Eh
Electronic Energy -4000.26785588 Eh
One Electron Energy -6625.36806525 Eh
Two Electron Energy 2625.10020936 Eh
Potential Energy -4358.29401966 Eh
Kinetic Energy 2176.52739951 Eh
Virial Ratio 2.00240715
Dispersion correction -0.014229557 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.45295 -8.94217 0.51078
y 4.99871 -4.42439 0.57432
z 4.07550 -3.42152 0.65398
μ [Debye] 2.56512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76662015 Eh
Final Single Point Energy -2181.78084971
Nuclear Repulsion 1818.50123573 Eh
Dispersion correction -0.014229557 Eh

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