GENERAL INFO

Title: Omethoate_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381945
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 C8 1.828175
S1 P2 2.074491
P2 O5 1.481358
P2 O3 1.590930
P2 O4 1.601033
O3 C10 1.426830
O4 C11 1.422177
O6 C9 1.211323
N7 H15 1.009017
N7 C12 1.440801
N7 C9 1.347019
C8 H13 1.088732
C8 H14 1.088687
C8 C9 1.522082
C10 H16 1.086866
C10 H18 1.090751
C10 H17 1.090196
C11 H21 1.090035
C11 H20 1.092138
C11 H19 1.087047
C12 H22 1.088565
C12 H23 1.091474
C12 H24 1.087072

Total SCF energy

Value Units
Total Energy -1293.15886807 Eh
Nuclear Repulsion 1047.65058220 Eh
Electronic Energy -2340.80945027 Eh
One Electron Energy -3862.29775129 Eh
Two Electron Energy 1521.48830102 Eh
Potential Energy -2582.57775615 Eh
Kinetic Energy 1289.41888808 Eh
Virial Ratio 2.00290052
Dispersion correction -0.009327066 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.19476 2.61216 1.41739
y 6.66225 -5.68640 0.97585
z 3.90705 -3.40697 0.50007
μ [Debye] 4.55498

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.15886807 Eh
Final Single Point Energy -1293.16819513
Nuclear Repulsion 1047.6505822 Eh
Dispersion correction -0.009327066 Eh

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