GENERAL INFO

Title: mcpb_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377806
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 1.730748
O2 C6 1.415392
O2 C8 1.349746
O3 H28 0.966181
O3 C14 1.334022
O4 C14 1.202343
C5 H17 1.092315
C5 C7 1.522054
C5 H16 1.092364
C5 C6 1.521346
C6 H19 1.090232
C6 H18 1.091161
C7 H21 1.092679
C7 H20 1.094701
C7 C14 1.504853
C8 C9 1.403479
C8 C10 1.389738
C9 C12 1.499005
C9 C11 1.385116
C10 H22 1.080557
C10 C13 1.388534
C11 H23 1.082333
C11 C15 1.387280
C12 H24 1.090688
C12 H26 1.088813
C12 H25 1.090778
C13 H27 1.081069
C13 C15 1.379412

Total SCF energy

Value Units
Total Energy -1112.96974602 Eh
Nuclear Repulsion 1101.83183920 Eh
Electronic Energy -2214.80158522 Eh
One Electron Energy -3712.33469284 Eh
Two Electron Energy 1497.53310762 Eh
Potential Energy -2222.49556146 Eh
Kinetic Energy 1109.52581544 Eh
Virial Ratio 2.00310397
Dispersion correction -0.013278795 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.27814 -17.28636 0.99178
y 2.83287 -2.42197 0.41090
z 9.45841 -9.34498 0.11343
μ [Debye] 2.74387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.96974602 Eh
Final Single Point Energy -1112.98302481
Nuclear Repulsion 1101.8318392 Eh
Dispersion correction -0.013278795 Eh

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