GENERAL INFO

Title: Chlormephos_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385815
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 1.784153
S2 C11 1.796735
S2 P4 2.098064
S3 P4 1.922053
P4 O6 1.600307
P4 O5 1.596445
O5 C7 1.435245
O6 C8 1.433820
C7 H13 1.093691
C7 H12 1.092558
C7 C9 1.508632
C8 C10 1.510437
C8 H14 1.089620
C8 H15 1.091101
C9 H17 1.089350
C9 H16 1.088988
C9 H18 1.089977
C10 H20 1.089989
C10 H21 1.090449
C10 H19 1.089917
C11 H22 1.087491
C11 H23 1.088419

Total SCF energy

Value Units
Total Energy -1946.32000888 Eh
Nuclear Repulsion 1161.08720179 Eh
Electronic Energy -3107.40721067 Eh
One Electron Energy -4994.17691971 Eh
Two Electron Energy 1886.76970904 Eh
Potential Energy -3888.33603761 Eh
Kinetic Energy 1942.01602873 Eh
Virial Ratio 2.00221624
Dispersion correction -0.010067769 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.79739 -16.23035 0.56705
y -12.19321 11.87642 -0.31679
z -1.36891 1.01561 -0.35329
μ [Debye] 1.87941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32000888 Eh
Final Single Point Energy -1946.33007665
Nuclear Repulsion 1161.08720179 Eh
Dispersion correction -0.010067769 Eh

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