GENERAL INFO

Title: Chlormephos_CONF87_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385819
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 1.778233
S2 P4 2.095718
S2 C11 1.798937
S3 P4 1.921959
P4 O5 1.589183
P4 O6 1.601245
O5 C7 1.437095
O6 C8 1.433843
C7 H13 1.092075
C7 H12 1.090041
C7 C9 1.509514
C8 H15 1.093251
C8 C10 1.509516
C8 H14 1.092121
C9 H18 1.090359
C9 H16 1.088875
C9 H17 1.089246
C10 H20 1.089374
C10 H21 1.090159
C10 H19 1.089273
C11 H23 1.087838
C11 H22 1.088381

Total SCF energy

Value Units
Total Energy -1946.31980202 Eh
Nuclear Repulsion 1162.87872566 Eh
Electronic Energy -3109.19852768 Eh
One Electron Energy -4997.85010590 Eh
Two Electron Energy 1888.65157823 Eh
Potential Energy -3888.34461295 Eh
Kinetic Energy 1942.02481093 Eh
Virial Ratio 2.00221160
Dispersion correction -0.009830008 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.58991 -15.04309 0.54682
y -3.28885 3.62930 0.34045
z -0.58740 0.39202 -0.19538
μ [Debye] 1.71093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31980202 Eh
Final Single Point Energy -1946.32963203
Nuclear Repulsion 1162.87872566 Eh
Dispersion correction -0.009830008 Eh

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