GENERAL INFO

Title: dimethachlone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397485
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl2NO2
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 C13 1.726585
Cl2 C14 1.726585
O3 C8 1.206258
O4 C9 1.206257
N5 C10 1.413691
N5 C9 1.387004
N5 C8 1.387003
C6 C8 1.500622
C6 H17 1.090523
C6 H16 1.089816
C6 C7 1.521331
C7 C9 1.500623
C7 H19 1.090524
C7 H18 1.089817
C10 C12 1.386718
C10 C11 1.386720
C11 C14 1.384311
C11 H20 1.081379
C12 H21 1.081379
C12 C13 1.384312
C13 C15 1.385241
C14 C15 1.385242
C15 H22 1.081088

Solvation input

CPCM Dielectric -0.03416992Eh

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 -1511.00987775 Eh
Nuclear Repulsion 1149.03474931 Eh
Electronic Energy -2660.04462707 Eh
One Electron Energy -4356.84060685 Eh
Two Electron Energy 1696.79597978 Eh
Potential Energy -3018.28160542 Eh
Kinetic Energy 1507.27172766 Eh
Virial Ratio 2.00248008
Dispersion correction -0.010109003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.74820 18.79418 -1.95402
y -0.00183 0.00156 -0.00027
z 0.00111 -0.00098 0.00013
μ [Debye] 4.96673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1511.00987775 Eh
Final Single Point Energy -1511.01998675
CPCM Dielectric -0.03416992 Eh
Nuclear Repulsion 1149.03474931 Eh
Dispersion correction -0.010109003 Eh

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