GENERAL INFO

Title: tridiphane_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365663
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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 C11 1.779974
Cl2 C11 1.773690
Cl3 C11 1.772329
Cl4 C14 1.730266
Cl5 C15 1.729874
O6 C8 1.421032
O6 C7 1.412309
C7 C8 1.462894
C7 C9 1.515271
C7 C10 1.494582
C8 H18 1.085696
C8 H17 1.086333
C9 C11 1.521175
C9 H19 1.091579
C9 H20 1.091869
C10 C13 1.386635
C10 C12 1.389791
C12 C15 1.382034
C12 H21 1.082397
C13 H22 1.080937
C13 C14 1.386071
C14 C16 1.383805
C15 C16 1.387107
C16 H23 1.081127

Solvation input

CPCM Dielectric -0.01924832Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -2761.56093231 Eh
Nuclear Repulsion 1758.75968028 Eh
Electronic Energy -4520.32061259 Eh
One Electron Energy -7304.85686941 Eh
Two Electron Energy 2784.53625683 Eh
Potential Energy -5517.90946989 Eh
Kinetic Energy 2756.34853758 Eh
Virial Ratio 2.00189105
Dispersion correction -0.014110081 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.37188 0.91024 0.53836
y 0.65833 0.38178 1.04011
z 15.46682 -13.90900 1.55783
μ [Debye] 4.95388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2761.56093231 Eh
Final Single Point Energy -2761.57504239
CPCM Dielectric -0.01924832 Eh
Nuclear Repulsion 1758.75968028 Eh
Dispersion correction -0.014110081 Eh

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