GENERAL INFO

Title: Chlormephos_CONF104_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385838
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 1.778991
S2 C11 1.808515
S2 P4 2.099157
S3 P4 1.914146
P4 O5 1.591871
P4 O6 1.602790
O5 C7 1.435905
O6 C8 1.436261
C7 H12 1.088933
C7 C9 1.511338
C7 H13 1.092265
C8 C10 1.510818
C8 H14 1.090399
C8 H15 1.094008
C9 H16 1.089805
C9 H17 1.088205
C9 H18 1.090440
C10 H20 1.089309
C10 H21 1.090503
C10 H19 1.088550
C11 H22 1.087602
C11 H23 1.087190

Total SCF energy

Value Units
Total Energy -1946.31858912 Eh
Nuclear Repulsion 1171.24671606 Eh
Electronic Energy -3117.56530519 Eh
One Electron Energy -5014.40101406 Eh
Two Electron Energy 1896.83570888 Eh
Potential Energy -3888.33158630 Eh
Kinetic Energy 1942.01299717 Eh
Virial Ratio 2.00221708
Dispersion correction -0.010798505 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.86386 -10.84085 0.02301
y -0.34001 0.95655 0.61655
z -1.10619 0.50987 -0.59632
μ [Debye] 2.18100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31858912 Eh
Final Single Point Energy -1946.32938763
Nuclear Repulsion 1171.24671606 Eh
Dispersion correction -0.010798505 Eh

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