GENERAL INFO

Title: Dimethoate_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385043
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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 P3 2.082822
S1 C8 1.825931
S2 P3 1.909364
P3 O5 1.598714
P3 O4 1.610439
O4 C10 1.421894
O5 C11 1.426854
O6 C9 1.211439
N7 C12 1.440344
N7 H15 1.006175
N7 C9 1.345088
C8 H13 1.088178
C8 C9 1.525861
C8 H14 1.092581
C10 H16 1.087222
C10 H17 1.092305
C10 H18 1.090532
C11 H20 1.091159
C11 H19 1.089773
C11 H21 1.086514
C12 H23 1.092378
C12 H24 1.087667
C12 H22 1.087002

Total SCF energy

Value Units
Total Energy -1616.10718946 Eh
Nuclear Repulsion 1160.59810297 Eh
Electronic Energy -2776.70529243 Eh
One Electron Energy -4534.54462400 Eh
Two Electron Energy 1757.83933158 Eh
Potential Energy -3228.13550585 Eh
Kinetic Energy 1612.02831640 Eh
Virial Ratio 2.00253027
Dispersion correction -0.010464610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.22694 -6.34853 -0.12158
y -4.70852 4.66640 -0.04212
z 4.67690 -4.67807 -0.00117
μ [Debye] 0.32707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10718946 Eh
Final Single Point Energy -1616.11765407
Nuclear Repulsion 1160.59810297 Eh
Dispersion correction -0.010464610 Eh

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