GENERAL INFO

Title: Omethoate_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381947
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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 P2 2.089838
S1 C8 1.824801
P2 O3 1.588645
P2 O4 1.598222
P2 O5 1.474137
O3 C10 1.424040
O4 C11 1.424931
O6 C9 1.211506
N7 H15 1.007952
N7 C9 1.348091
N7 C12 1.441807
C8 H14 1.088794
C8 C9 1.520877
C8 H13 1.089089
C10 H18 1.086857
C10 H17 1.090744
C10 H16 1.090580
C11 H20 1.091798
C11 H21 1.089686
C11 H19 1.086924
C12 H24 1.087618
C12 H23 1.087087
C12 H22 1.092032

Total SCF energy

Value Units
Total Energy -1293.15825916 Eh
Nuclear Repulsion 1068.29829661 Eh
Electronic Energy -2361.45655577 Eh
One Electron Energy -3903.59502727 Eh
Two Electron Energy 1542.13847150 Eh
Potential Energy -2582.57612872 Eh
Kinetic Energy 1289.41786957 Eh
Virial Ratio 2.00290084
Dispersion correction -0.010415452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.49726 3.43034 0.93308
y 3.39480 -3.25041 0.14439
z -0.48246 0.51541 0.03295
μ [Debye] 2.40140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.15825916 Eh
Final Single Point Energy -1293.16867461
Nuclear Repulsion 1068.29829661 Eh
Dispersion correction -0.010415452 Eh

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