GENERAL INFO

Title: mcpb_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377749
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 1.735733
O2 C6 1.419890
O2 C8 1.347786
O3 H28 0.968693
O3 C14 1.330603
O4 C14 1.209927
C5 H17 1.091376
C5 C6 1.511126
C5 H16 1.091095
C5 C7 1.527476
C6 H18 1.094676
C6 H19 1.095703
C7 H21 1.093670
C7 C14 1.501430
C7 H20 1.090020
C8 C9 1.404412
C8 C10 1.390384
C9 C12 1.498180
C9 C11 1.386185
C10 C13 1.389635
C10 H22 1.081081
C11 H23 1.082561
C11 C15 1.388440
C12 H24 1.090406
C12 H26 1.088719
C12 H25 1.091020
C13 H27 1.081220
C13 C15 1.379680

Solvation input

CPCM Dielectric -0.02968539Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1112.98504497 Eh
Nuclear Repulsion 1088.48549835 Eh
Electronic Energy -2201.47054333 Eh
One Electron Energy -3686.23226166 Eh
Two Electron Energy 1484.76171833 Eh
Potential Energy -2222.47250522 Eh
Kinetic Energy 1109.48746025 Eh
Virial Ratio 2.00315243
Dispersion correction -0.012761528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.96107 -20.08698 1.87409
y -2.36387 1.33664 -1.02723
z 1.43524 -0.53579 0.89945
μ [Debye] 5.89369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98504497 Eh
Final Single Point Energy -1112.9978065
CPCM Dielectric -0.02968539 Eh
Nuclear Repulsion 1088.48549835 Eh
Dispersion correction -0.012761528 Eh

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