GENERAL INFO

Title: Phosalone_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381458
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15ClNO4PS2
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 C17 1.726471
S2 C11 1.837692
S2 P4 2.089233
S3 P4 1.910698
P4 O7 1.593507
P4 O6 1.611191
O5 C13 1.364047
O5 C12 1.356052
O6 C18 1.436005
O7 C19 1.438289
O8 C13 1.190840
N9 C11 1.425687
N9 C13 1.381290
N9 C10 1.382025
C10 C14 1.377753
C10 C12 1.386368
C11 H22 1.091174
C11 H23 1.086680
C12 C15 1.371661
C14 C16 1.392965
C14 H24 1.080557
C15 H25 1.080561
C15 C17 1.394065
C16 H26 1.080533
C16 C17 1.387541
C18 H28 1.089682
C18 H27 1.091755
C18 C20 1.510740
C19 C21 1.507982
C19 H29 1.090881
C19 H30 1.093330
C20 H31 1.088248
C20 H33 1.090376
C20 H32 1.089706
C21 H36 1.088752
C21 H35 1.089525
C21 H34 1.089923

Total SCF energy

Value Units
Total Energy -2420.14098610 Eh
Nuclear Repulsion 2515.20057989 Eh
Electronic Energy -4935.34156599 Eh
One Electron Energy -8335.87865407 Eh
Two Electron Energy 3400.53708808 Eh
Potential Energy -4834.16455729 Eh
Kinetic Energy 2414.02357119 Eh
Virial Ratio 2.00253412
Dispersion correction -0.024030424 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.14168 17.89344 0.75176
y 3.66856 -3.38254 0.28602
z -1.91281 1.92311 0.01030
μ [Debye] 2.04462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2420.1409861 Eh
Final Single Point Energy -2420.16501652
Nuclear Repulsion 2515.20057989 Eh
Dispersion correction -0.024030424 Eh

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