GENERAL INFO

Title: Chlormephos_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385830
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 1.784157
S2 P4 2.120827
S2 C11 1.795380
S3 P4 1.920300
P4 O6 1.591656
P4 O5 1.593538
O5 C7 1.433998
O6 C8 1.436342
C7 H12 1.089102
C7 H13 1.092078
C7 C9 1.512001
C8 C10 1.509737
C8 H14 1.092982
C8 H15 1.090004
C9 H16 1.090431
C9 H18 1.089173
C9 H17 1.089363
C10 H19 1.090223
C10 H20 1.089407
C10 H21 1.088295
C11 H23 1.088651
C11 H22 1.087288

Total SCF energy

Value Units
Total Energy -1946.31898645 Eh
Nuclear Repulsion 1173.52125964 Eh
Electronic Energy -3119.84024609 Eh
One Electron Energy -5018.94287961 Eh
Two Electron Energy 1899.10263352 Eh
Potential Energy -3888.33959564 Eh
Kinetic Energy 1942.02060918 Eh
Virial Ratio 2.00221335
Dispersion correction -0.010872200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.56587 -4.75891 -0.19303
y -6.99519 6.68247 -0.31272
z -4.76553 4.27237 -0.49315
μ [Debye] 1.56327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31898645 Eh
Final Single Point Energy -1946.32985865
Nuclear Repulsion 1173.52125964 Eh
Dispersion correction -0.010872200 Eh

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