GENERAL INFO

Title: Dimethoate_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385044
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 C8 1.826808
S1 P3 2.078131
S2 P3 1.931092
P3 O4 1.605879
P3 O5 1.595454
O4 C10 1.422524
O5 C11 1.427415
O6 C9 1.211236
N7 C12 1.439543
N7 H15 1.010126
N7 C9 1.348212
C8 H14 1.087619
C8 H13 1.090843
C8 C9 1.523330
C10 H17 1.090985
C10 H16 1.092676
C10 H18 1.087018
C11 H19 1.090900
C11 H20 1.086640
C11 H21 1.090297
C12 H24 1.090893
C12 H23 1.086091
C12 H22 1.091386

Total SCF energy

Value Units
Total Energy -1616.10799415 Eh
Nuclear Repulsion 1149.96424961 Eh
Electronic Energy -2766.07224376 Eh
One Electron Energy -4513.07439166 Eh
Two Electron Energy 1747.00214790 Eh
Potential Energy -3228.13253163 Eh
Kinetic Energy 1612.02453749 Eh
Virial Ratio 2.00253312
Dispersion correction -0.009735490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.17857 -1.11125 -1.28982
y 7.77693 -7.06192 0.71501
z -2.17500 2.79946 0.62446
μ [Debye] 4.07071

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10799415 Eh
Final Single Point Energy -1616.11772964
Nuclear Repulsion 1149.96424961 Eh
Dispersion correction -0.009735490 Eh

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