GENERAL INFO

Title: Phosalone_CONF161_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381478
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 1.727032
S2 P4 2.084959
S2 C11 1.831381
S3 P4 1.930606
P4 O7 1.599408
P4 O6 1.591883
O5 C12 1.357682
O5 C13 1.363333
O6 C18 1.435514
O7 C19 1.437233
O8 C13 1.190370
N9 C11 1.424283
N9 C10 1.385001
N9 C13 1.380047
C10 C14 1.377447
C10 C12 1.387062
C11 H22 1.090125
C11 H23 1.087819
C12 C15 1.371683
C14 H24 1.081924
C14 C16 1.392349
C15 C17 1.393024
C15 H25 1.080424
C16 H26 1.080739
C16 C17 1.387351
C18 C20 1.511366
C18 H28 1.092439
C18 H27 1.088716
C19 H29 1.093388
C19 H30 1.089845
C19 C21 1.510228
C20 H33 1.090302
C20 H32 1.089010
C20 H31 1.089834
C21 H34 1.089051
C21 H36 1.089641
C21 H35 1.090346

Total SCF energy

Value Units
Total Energy -2420.14182287 Eh
Nuclear Repulsion 2440.28599323 Eh
Electronic Energy -4860.42781610 Eh
One Electron Energy -8185.75948635 Eh
Two Electron Energy 3325.33167025 Eh
Potential Energy -4834.18463358 Eh
Kinetic Energy 2414.04281071 Eh
Virial Ratio 2.00252647
Dispersion correction -0.021081196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.88522 27.95584 -0.92938
y -10.42410 9.47209 -0.95201
z 11.16697 -10.21570 0.95127
μ [Debye] 4.15721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2420.14182287 Eh
Final Single Point Energy -2420.16290406
Nuclear Repulsion 2440.28599323 Eh
Dispersion correction -0.021081196 Eh

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