GENERAL INFO

Title: pyridachlometyl_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396671
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C17H11ClF2N2
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 1.720777
F2 C14 1.336600
F3 C15 1.335999
N4 C10 1.322026
N4 N5 1.316131
N5 C11 1.305131
C6 C10 1.406371
C6 C8 1.479276
C6 C7 1.375869
C7 C9 1.473575
C7 C11 1.395374
C8 C13 1.391652
C8 C12 1.391372
C9 C14 1.384398
C9 C15 1.384354
C10 C16 1.489816
C12 C19 1.387811
C12 H23 1.082753
C13 C20 1.387632
C13 H24 1.082705
C14 C17 1.378914
C15 C18 1.378837
C16 H27 1.090864
C16 H25 1.087737
C16 H26 1.090873
C17 C21 1.387963
C17 H28 1.081610
C18 C21 1.387810
C18 H29 1.081700
C19 H30 1.082110
C19 C22 1.388643
C20 C22 1.388373
C20 H31 1.082076
C21 H32 1.081250
C22 H33 1.082147

Solvation input

CPCM Dielectric -0.02530274Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1423.88997393 Eh
Nuclear Repulsion 1931.37073087 Eh
Electronic Energy -3355.26070480 Eh
One Electron Energy -5788.80847772 Eh
Two Electron Energy 2433.54777292 Eh
Potential Energy -2843.29977301 Eh
Kinetic Energy 1419.40979908 Eh
Virial Ratio 2.00315636
Dispersion correction -0.018503899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.76744 22.48973 -2.27771
y 2.54658 0.06324 2.60982
z -4.56786 4.25740 -0.31046
μ [Debye] 8.84002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1423.88997393 Eh
Final Single Point Energy -1423.90847783
CPCM Dielectric -0.02530274 Eh
Nuclear Repulsion 1931.37073087 Eh
Dispersion correction -0.018503899 Eh

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