GENERAL INFO

Title: Omethoate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381943
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 2.088840
S1 C8 1.830530
P2 O3 1.598230
P2 O5 1.475735
P2 O4 1.586266
O3 C10 1.425373
O4 C11 1.422216
O6 C9 1.212347
N7 C9 1.344833
N7 C12 1.439947
N7 H15 1.011068
C8 H14 1.088997
C8 C9 1.523997
C8 H13 1.087747
C10 H16 1.089853
C10 H18 1.086909
C10 H17 1.092158
C11 H20 1.089944
C11 H19 1.086830
C11 H21 1.092210
C12 H23 1.089292
C12 H22 1.087467
C12 H24 1.092245

Total SCF energy

Value Units
Total Energy -1293.15986390 Eh
Nuclear Repulsion 1048.49276257 Eh
Electronic Energy -2341.65262647 Eh
One Electron Energy -3863.73423675 Eh
Two Electron Energy 1522.08161028 Eh
Potential Energy -2582.57534910 Eh
Kinetic Energy 1289.41548521 Eh
Virial Ratio 2.00290393
Dispersion correction -0.009563765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.54167 4.80695 1.26528
y 4.44471 -3.78844 0.65627
z -2.09740 1.63778 -0.45962
μ [Debye] 3.80664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.1598639 Eh
Final Single Point Energy -1293.16942766
Nuclear Repulsion 1048.49276257 Eh
Dispersion correction -0.009563765 Eh

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