GENERAL INFO

Title: chlozolinate_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397489
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
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 C18 1.725658
Cl2 C19 1.725555
O3 C9 1.419902
O3 C13 1.331236
O4 C12 1.307749
O4 C17 1.447625
O5 C10 1.198995
O6 C12 1.202010
O7 C13 1.193787
N8 C10 1.370846
N8 C14 1.415080
N8 C13 1.386443
C9 C10 1.522742
C9 C11 1.515700
C9 C12 1.533217
C11 H23 1.089256
C11 H22 1.088867
C11 H24 1.086941
C14 C15 1.385342
C14 C16 1.386234
C15 H25 1.081255
C15 C19 1.384715
C16 H26 1.081320
C16 C18 1.383918
C17 H27 1.089683
C17 C21 1.508267
C17 H28 1.087321
C18 C20 1.385688
C19 C20 1.385110
C20 H29 1.081108
C21 H32 1.089559
C21 H30 1.089534
C21 H31 1.090113

Solvation input

CPCM Dielectric -0.03839652Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1853.46769592 Eh
Nuclear Repulsion 1955.18321417 Eh
Electronic Energy -3808.65091009 Eh
One Electron Energy -6430.75664535 Eh
Two Electron Energy 2622.10573526 Eh
Potential Energy -3701.89851448 Eh
Kinetic Energy 1848.43081857 Eh
Virial Ratio 2.00272495
Dispersion correction -0.016341983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.62341 33.05763 -1.56578
y 2.33514 -0.95020 1.38494
z -9.34383 8.21042 -1.13341
μ [Debye] 6.04411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.46769592 Eh
Final Single Point Energy -1853.4840379
CPCM Dielectric -0.03839652 Eh
Nuclear Repulsion 1955.18321417 Eh
Dispersion correction -0.016341983 Eh

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