GENERAL INFO

Title: mcpb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377809
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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 C15 1.730539
O2 C6 1.413805
O2 C8 1.349165
O3 H28 0.966336
O3 C14 1.336127
O4 C14 1.200854
C5 C6 1.522239
C5 H17 1.092169
C5 H16 1.091952
C5 C7 1.521185
C6 H19 1.089225
C6 H18 1.095332
C7 H20 1.094214
C7 H21 1.092714
C7 C14 1.506133
C8 C10 1.389586
C8 C9 1.403062
C9 C11 1.384824
C9 C12 1.498760
C10 H22 1.081050
C10 C13 1.388729
C11 H23 1.082343
C11 C15 1.387741
C12 H24 1.091033
C12 H25 1.090533
C12 H26 1.088759
C13 H27 1.081036
C13 C15 1.379242

Total SCF energy

Value Units
Total Energy -1112.97170146 Eh
Nuclear Repulsion 1061.71532821 Eh
Electronic Energy -2174.68702967 Eh
One Electron Energy -3632.00099480 Eh
Two Electron Energy 1457.31396512 Eh
Potential Energy -2222.49733177 Eh
Kinetic Energy 1109.52563031 Eh
Virial Ratio 2.00310590
Dispersion correction -0.011849836 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.13854 -15.22416 0.91438
y 3.90389 -3.87188 0.03201
z -4.21154 4.33506 0.12352
μ [Debye] 2.34669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.97170146 Eh
Final Single Point Energy -1112.9835513
Nuclear Repulsion 1061.71532821 Eh
Dispersion correction -0.011849836 Eh

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