GENERAL INFO

Title: mcpb_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377802
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 1.730415
O2 C6 1.410006
O2 C8 1.348221
O3 H28 0.966174
O3 C14 1.337389
O4 C14 1.199578
C5 H17 1.091442
C5 C6 1.513510
C5 H16 1.091848
C5 C7 1.520517
C6 H18 1.096812
C6 H19 1.098464
C7 H20 1.092830
C7 C14 1.504953
C7 H21 1.095117
C8 C10 1.388594
C8 C9 1.402547
C9 C11 1.384206
C9 C12 1.498748
C10 H22 1.081075
C10 C13 1.389232
C11 H23 1.082323
C11 C15 1.388481
C12 H24 1.088699
C12 H26 1.091079
C12 H25 1.090629
C13 H27 1.080999
C13 C15 1.378966

Total SCF energy

Value Units
Total Energy -1112.97340641 Eh
Nuclear Repulsion 1032.62222646 Eh
Electronic Energy -2145.59563287 Eh
One Electron Energy -3573.72270137 Eh
Two Electron Energy 1428.12706850 Eh
Potential Energy -2222.50359116 Eh
Kinetic Energy 1109.53018475 Eh
Virial Ratio 2.00310331
Dispersion correction -0.010872826 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.13062 -17.48460 0.64602
y 2.67147 -2.66491 0.00656
z -2.05157 1.54995 -0.50162
μ [Debye] 2.07902

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.97340641 Eh
Final Single Point Energy -1112.98427923
Nuclear Repulsion 1032.62222646 Eh
Dispersion correction -0.010872826 Eh

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