GENERAL INFO

Title: Methidathion_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382220
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 2.079891
S1 C11 1.835523
S2 C12 1.795975
S2 C13 1.740048
S3 P4 1.910878
P4 O6 1.597278
P4 O5 1.610950
O5 C14 1.421218
O6 C15 1.427236
O7 C13 1.314683
O7 C16 1.424249
O8 C12 1.196979
N9 N10 1.359734
N9 C12 1.367336
N9 C11 1.425850
N10 C13 1.271852
C11 H17 1.086644
C11 H18 1.089709
C14 H19 1.087296
C14 H20 1.090560
C14 H21 1.092588
C15 H24 1.091487
C15 H23 1.086946
C15 H22 1.089047
C16 H26 1.085768
C16 H25 1.090419
C16 H27 1.090720

Total SCF energy

Value Units
Total Energy -2181.76648827 Eh
Nuclear Repulsion 1808.77106233 Eh
Electronic Energy -3990.53755059 Eh
One Electron Energy -6606.20779306 Eh
Two Electron Energy 2615.67024247 Eh
Potential Energy -4358.28977589 Eh
Kinetic Energy 2176.52328762 Eh
Virial Ratio 2.00240898
Dispersion correction -0.013933789 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.88163 -1.85796 -0.97633
y -1.74622 1.59170 -0.15452
z -1.52678 0.96992 -0.55686
μ [Debye] 2.88378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76648827 Eh
Final Single Point Energy -2181.78042206
Nuclear Repulsion 1808.77106233 Eh
Dispersion correction -0.013933789 Eh

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