GENERAL INFO

Title: Methidathion_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382226
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 2.104248
S1 C11 1.831421
S2 C13 1.743983
S2 C12 1.797719
S3 P4 1.909347
P4 O5 1.596763
P4 O6 1.607160
O5 C14 1.424823
O6 C15 1.422869
O7 C16 1.429772
O7 C13 1.312879
O8 C12 1.196465
N9 C11 1.428195
N9 C12 1.368199
N9 N10 1.360609
N10 C13 1.270330
C11 H17 1.087862
C11 H18 1.087847
C14 H20 1.087095
C14 H21 1.091539
C14 H19 1.089772
C15 H24 1.087194
C15 H22 1.091762
C15 H23 1.090350
C16 H26 1.090516
C16 H27 1.090440
C16 H25 1.085745

Total SCF energy

Value Units
Total Energy -2181.76445016 Eh
Nuclear Repulsion 1847.64164303 Eh
Electronic Energy -4029.40609319 Eh
One Electron Energy -6683.78969641 Eh
Two Electron Energy 2654.38360322 Eh
Potential Energy -4358.29674858 Eh
Kinetic Energy 2176.53229842 Eh
Virial Ratio 2.00240389
Dispersion correction -0.015274160 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.40040 -7.82093 0.57947
y 4.52945 -4.11889 0.41056
z 1.85276 -1.91403 -0.06128
μ [Debye] 1.81183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76445016 Eh
Final Single Point Energy -2181.77972432
Nuclear Repulsion 1847.64164303 Eh
Dispersion correction -0.015274160 Eh

Report data Creative Commons License
This HTML file Creative Commons License