GENERAL INFO

Title: mcpb_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377758
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 1.735961
O2 C6 1.420733
O2 C8 1.349444
O3 C14 1.329591
O3 H28 0.969863
O4 C14 1.209882
C5 C6 1.515762
C5 H17 1.091286
C5 C7 1.533373
C5 H16 1.092254
C6 H19 1.095937
C6 H18 1.093732
C7 H20 1.088991
C7 H21 1.091134
C7 C14 1.501585
C8 C9 1.404268
C8 C10 1.389960
C9 C11 1.385842
C9 C12 1.497782
C10 C13 1.389648
C10 H22 1.081034
C11 H23 1.082414
C11 C15 1.388465
C12 H26 1.090880
C12 H24 1.088479
C12 H25 1.090969
C13 H27 1.081116
C13 C15 1.379704

Solvation input

CPCM Dielectric -0.02824141Eh

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 -1112.98401515 Eh
Nuclear Repulsion 1034.46218722 Eh
Electronic Energy -2147.44620238 Eh
One Electron Energy -3577.95534920 Eh
Two Electron Energy 1430.50914683 Eh
Potential Energy -2222.45972541 Eh
Kinetic Energy 1109.47571026 Eh
Virial Ratio 2.00316213
Dispersion correction -0.010826527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.67498 -18.56215 2.11283
y 5.79018 -5.32568 0.46450
z 4.12331 -3.74798 0.37532
μ [Debye] 5.58078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98401515 Eh
Final Single Point Energy -1112.99484168
CPCM Dielectric -0.02824141 Eh
Nuclear Repulsion 1034.46218722 Eh
Dispersion correction -0.010826527 Eh

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