GENERAL INFO

Title: mcpa_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377813
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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 C10 1.735576
O2 C6 1.356852
O2 C12 1.401717
O3 C13 1.323315
O3 H22 0.970195
O4 C13 1.203912
C5 C7 1.386777
C5 C9 1.497461
C5 C6 1.401811
C6 C8 1.388580
C7 H14 1.082159
C7 C10 1.387407
C8 C11 1.388993
C8 H15 1.081243
C9 H17 1.090868
C9 H16 1.088556
C9 H18 1.090428
C10 C11 1.379911
C11 H19 1.080832
C12 H21 1.094781
C12 H20 1.092674
C12 C13 1.512796

Solvation input

CPCM Dielectric -0.03063361Eh

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 -1034.34380911 Eh
Nuclear Repulsion 863.18749994 Eh
Electronic Energy -1897.53130905 Eh
One Electron Energy -3131.81878128 Eh
Two Electron Energy 1234.28747224 Eh
Potential Energy -2065.60467170 Eh
Kinetic Energy 1031.26086259 Eh
Virial Ratio 2.00298949
Dispersion correction -0.008589407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.01818 9.25470 -1.76348
y 7.52670 -7.63558 -0.10888
z -1.71210 0.52001 -1.19210
μ [Debye] 5.41756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.34380911 Eh
Final Single Point Energy -1034.35239852
CPCM Dielectric -0.03063361 Eh
Nuclear Repulsion 863.18749994 Eh
Dispersion correction -0.008589407 Eh

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