GENERAL INFO

Title: Methidathion_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382214
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 2.107537
S1 C11 1.828472
S2 C12 1.798117
S2 C13 1.740968
S3 P4 1.916918
P4 O5 1.598968
P4 O6 1.597685
O5 C14 1.418741
O6 C15 1.421051
O7 C16 1.426322
O7 C13 1.315235
O8 C12 1.196059
N9 N10 1.359616
N9 C11 1.426912
N9 C12 1.367536
N10 C13 1.271326
C11 H17 1.088510
C11 H18 1.087614
C14 H19 1.086736
C14 H20 1.091039
C14 H21 1.092328
C15 H22 1.086731
C15 H23 1.092137
C15 H24 1.090840
C16 H25 1.090560
C16 H26 1.090363
C16 H27 1.085609

Total SCF energy

Value Units
Total Energy -2181.76557242 Eh
Nuclear Repulsion 1803.65978488 Eh
Electronic Energy -3985.42535729 Eh
One Electron Energy -6595.49832074 Eh
Two Electron Energy 2610.07296345 Eh
Potential Energy -4358.30414776 Eh
Kinetic Energy 2176.53857534 Eh
Virial Ratio 2.00240152
Dispersion correction -0.014140954 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.89914 -5.87786 0.02128
y 7.63914 -6.70550 0.93364
z 3.08266 -2.97219 0.11046
μ [Debye] 2.39029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76557242 Eh
Final Single Point Energy -2181.77971337
Nuclear Repulsion 1803.65978488 Eh
Dispersion correction -0.014140954 Eh

Report data Creative Commons License
This HTML file Creative Commons License