GENERAL INFO

Title: mcpb_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377750
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 1.734535
O2 C6 1.428495
O2 C8 1.365417
O3 C14 1.330886
O3 H28 0.969310
O4 C14 1.209319
C5 C6 1.513442
C5 H17 1.091775
C5 H16 1.091233
C5 C7 1.521646
C6 H19 1.094439
C6 H18 1.095215
C7 H20 1.094953
C7 H21 1.090468
C7 C14 1.500808
C8 C9 1.397513
C8 C10 1.387386
C9 C12 1.498388
C9 C11 1.391110
C10 C13 1.386618
C10 H22 1.082706
C11 H23 1.082473
C11 C15 1.386040
C12 H26 1.089758
C12 H25 1.088662
C12 H24 1.091404
C13 H27 1.081148
C13 C15 1.383853

Solvation input

CPCM Dielectric -0.02667085Eh

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 -1112.98151094 Eh
Nuclear Repulsion 1074.71664994 Eh
Electronic Energy -2187.69816089 Eh
One Electron Energy -3658.61143386 Eh
Two Electron Energy 1470.91327298 Eh
Potential Energy -2222.46482175 Eh
Kinetic Energy 1109.48331080 Eh
Virial Ratio 2.00315300
Dispersion correction -0.013092557 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.33125 -20.07263 1.25862
y -0.88321 0.95638 0.07317
z -0.99136 1.27478 0.28342
μ [Debye] 3.28454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98151094 Eh
Final Single Point Energy -1112.9946035
CPCM Dielectric -0.02667085 Eh
Nuclear Repulsion 1074.71664994 Eh
Dispersion correction -0.013092557 Eh

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