GENERAL INFO

Title: halauxifen_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377828
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2FN2O3
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 1.724161
Cl2 C19 1.721679
F3 C11 1.336408
O4 C15 1.351805
O4 C21 1.428348
O5 C20 1.321985
O5 H30 0.969878
O6 C20 1.205139
N7 C10 1.331220
N7 C16 1.324575
N8 H26 1.004822
N8 H25 1.005468
N8 C14 1.342942
C9 C13 1.395648
C9 C11 1.387167
C9 C10 1.479219
C10 C12 1.382413
C11 C15 1.390248
C12 C14 1.400006
C12 H22 1.080662
C13 H23 1.080480
C13 C17 1.381433
C14 C18 1.408277
C15 C19 1.389347
C16 C18 1.385650
C16 C20 1.497079
C17 H24 1.080679
C17 C19 1.386116
C21 H28 1.091675
C21 H27 1.091646
C21 H29 1.087298

Solvation input

CPCM Dielectric -0.03731847Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1856.35799351 Eh
Nuclear Repulsion 1886.49311322 Eh
Electronic Energy -3742.85110673 Eh
One Electron Energy -6301.72151685 Eh
Two Electron Energy 2558.87041012 Eh
Potential Energy -3707.72865940 Eh
Kinetic Energy 1851.37066589 Eh
Virial Ratio 2.00269386
Dispersion correction -0.013574260 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.08318 -4.95060 0.13258
y -3.14533 1.99474 -1.15059
z 2.26438 -2.67939 -0.41501
μ [Debye] 3.12721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1856.35799351 Eh
Final Single Point Energy -1856.37156777
CPCM Dielectric -0.03731847 Eh
Nuclear Repulsion 1886.49311322 Eh
Dispersion correction -0.013574260 Eh

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