GENERAL INFO

Title: mcpb_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377804
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 1.730681
O2 C6 1.415408
O2 C8 1.350221
O3 C14 1.333471
O3 H28 0.966257
O4 C14 1.202275
C5 H16 1.092397
C5 C7 1.522023
C5 C6 1.521249
C5 H17 1.092325
C6 H18 1.090290
C6 H19 1.091080
C7 C14 1.504860
C7 H20 1.092615
C7 H21 1.094946
C8 C10 1.389872
C8 C9 1.403190
C9 C11 1.385406
C9 C12 1.498914
C10 C13 1.388248
C10 H22 1.080512
C11 H23 1.082320
C11 C15 1.387088
C12 H26 1.090840
C12 H24 1.090584
C12 H25 1.088806
C13 C15 1.379563
C13 H27 1.081068

Total SCF energy

Value Units
Total Energy -1112.96938215 Eh
Nuclear Repulsion 1107.08113463 Eh
Electronic Energy -2220.05051678 Eh
One Electron Energy -3722.84270075 Eh
Two Electron Energy 1502.79218398 Eh
Potential Energy -2222.49827194 Eh
Kinetic Energy 1109.52888980 Eh
Virial Ratio 2.00310086
Dispersion correction -0.013500710 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.85860 -16.95408 0.90452
y -4.61543 4.10092 -0.51451
z 9.62037 -9.47021 0.15016
μ [Debye] 2.67242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.96938215 Eh
Final Single Point Energy -1112.98288286
Nuclear Repulsion 1107.08113463 Eh
Dispersion correction -0.013500710 Eh

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