GENERAL INFO

Title: mcpb_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377757
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 1.735790
O2 C6 1.420314
O2 C8 1.350732
O3 C14 1.330817
O3 H28 0.969448
O4 C14 1.208487
C5 H17 1.091913
C5 H16 1.091907
C5 C7 1.518513
C5 C6 1.518833
C6 H19 1.094998
C6 H18 1.090530
C7 H21 1.094120
C7 H20 1.094699
C7 C14 1.499953
C8 C10 1.390056
C8 C9 1.404095
C9 C11 1.386354
C9 C12 1.497787
C10 C13 1.389559
C10 H22 1.081071
C11 H23 1.082475
C11 C15 1.388187
C12 H25 1.091169
C12 H24 1.088776
C12 H26 1.091079
C13 H27 1.081246
C13 C15 1.379969

Solvation input

CPCM Dielectric -0.03119458Eh

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 -1112.98460771 Eh
Nuclear Repulsion 1037.04243007 Eh
Electronic Energy -2150.02703778 Eh
One Electron Energy -3583.05344031 Eh
Two Electron Energy 1433.02640253 Eh
Potential Energy -2222.46134108 Eh
Kinetic Energy 1109.47673337 Eh
Virial Ratio 2.00316174
Dispersion correction -0.010987928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.48531 -16.46399 2.02132
y -0.04978 -1.01359 -1.06337
z 6.89383 -6.64610 0.24773
μ [Debye] 5.83941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98460771 Eh
Final Single Point Energy -1112.99559563
CPCM Dielectric -0.03119458 Eh
Nuclear Repulsion 1037.04243007 Eh
Dispersion correction -0.010987928 Eh

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