GENERAL INFO

Title: Methidathion_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382227
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 2.108414
S1 C11 1.828377
S2 C12 1.797779
S2 C13 1.742100
S3 P4 1.909395
P4 O6 1.596382
P4 O5 1.608986
O5 C14 1.422219
O6 C15 1.422459
O7 C16 1.429177
O7 C13 1.312635
O8 C12 1.196717
N9 N10 1.359089
N9 C12 1.367933
N9 C11 1.425205
N10 C13 1.271530
C11 H18 1.089632
C11 H17 1.087084
C14 H19 1.087012
C14 H21 1.092044
C14 H20 1.090429
C15 H23 1.091309
C15 H22 1.090126
C15 H24 1.087314
C16 H25 1.085712
C16 H26 1.090312
C16 H27 1.089687

Total SCF energy

Value Units
Total Energy -2181.76674691 Eh
Nuclear Repulsion 1814.67900793 Eh
Electronic Energy -3996.44575484 Eh
One Electron Energy -6617.74352155 Eh
Two Electron Energy 2621.29776671 Eh
Potential Energy -4358.29688422 Eh
Kinetic Energy 2176.53013731 Eh
Virial Ratio 2.00240594
Dispersion correction -0.014038166 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.86113 -9.29391 0.56723
y 4.92276 -4.34103 0.58173
z 3.80930 -3.17338 0.63592
μ [Debye] 2.62254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76674691 Eh
Final Single Point Energy -2181.78078508
Nuclear Repulsion 1814.67900793 Eh
Dispersion correction -0.014038166 Eh

Report data Creative Commons License
This HTML file Creative Commons License