GENERAL INFO

Title: mcpb_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377767
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 1.735528
O2 C6 1.420696
O2 C8 1.347421
O3 C14 1.332337
O3 H28 0.969318
O4 C14 1.208635
C5 C6 1.513577
C5 H17 1.091069
C5 H16 1.091585
C5 C7 1.520687
C6 H18 1.094378
C6 H19 1.094756
C7 H21 1.094178
C7 C14 1.501577
C7 H20 1.091648
C8 C10 1.390051
C8 C9 1.404263
C9 C11 1.385928
C9 C12 1.497912
C10 C13 1.389976
C10 H22 1.081145
C11 C15 1.388930
C11 H23 1.082628
C12 H25 1.091145
C12 H24 1.088527
C12 H26 1.091030
C13 C15 1.379811
C13 H27 1.081392

Solvation input

CPCM Dielectric -0.02689947Eh

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 -1112.98607383 Eh
Nuclear Repulsion 1052.31439609 Eh
Electronic Energy -2165.30046992 Eh
One Electron Energy -3613.72441459 Eh
Two Electron Energy 1448.42394467 Eh
Potential Energy -2222.46614287 Eh
Kinetic Energy 1109.48006904 Eh
Virial Ratio 2.00316004
Dispersion correction -0.011225831 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.18981 -16.80050 1.38931
y -4.31837 4.18725 -0.13111
z -10.29072 9.30459 -0.98612
μ [Debye] 4.34329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98607383 Eh
Final Single Point Energy -1112.99729966
CPCM Dielectric -0.02689947 Eh
Nuclear Repulsion 1052.31439609 Eh
Dispersion correction -0.011225831 Eh

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