GENERAL INFO

Title: Chlormephos_CONF101_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385840
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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
Cl1 C11 1.780758
S2 C11 1.799288
S2 P4 2.105143
S3 P4 1.919495
P4 O5 1.601950
P4 O6 1.597826
O5 C7 1.432361
O6 C8 1.437207
C7 H12 1.090122
C7 H13 1.092964
C7 C9 1.511416
C8 C10 1.508952
C8 H15 1.092253
C8 H14 1.093533
C9 H16 1.090412
C9 H18 1.089413
C9 H17 1.088809
C10 H20 1.090091
C10 H19 1.089046
C10 H21 1.089381
C11 H22 1.087842
C11 H23 1.087144

Total SCF energy

Value Units
Total Energy -1946.31936024 Eh
Nuclear Repulsion 1154.90306037 Eh
Electronic Energy -3101.22242061 Eh
One Electron Energy -4981.85535312 Eh
Two Electron Energy 1880.63293252 Eh
Potential Energy -3888.32981596 Eh
Kinetic Energy 1942.01045572 Eh
Virial Ratio 2.00221879
Dispersion correction -0.009781679 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.30410 -15.55549 0.74860
y -3.17089 3.12236 -0.04854
z -3.47252 3.02652 -0.44601
μ [Debye] 2.21834

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31936024 Eh
Final Single Point Energy -1946.32914192
Nuclear Repulsion 1154.90306037 Eh
Dispersion correction -0.009781679 Eh

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