GENERAL INFO

Title: propyzamide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378318
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2NO
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 1.728067
Cl2 C14 1.727928
O3 C8 1.225782
N4 H17 1.008714
N4 C5 1.470196
N4 C8 1.338092
C5 C7 1.532467
C5 C10 1.467817
C5 C6 1.533329
C6 H18 1.087997
C6 H20 1.089659
C6 H19 1.089271
C7 H22 1.089304
C7 H21 1.089667
C7 H23 1.087879
C8 C9 1.499417
C9 C11 1.390179
C9 C12 1.390600
C10 C16 1.200761
C11 H24 1.081775
C11 C14 1.385368
C12 C13 1.382836
C12 H25 1.081329
C13 C15 1.385937
C14 C15 1.384552
C15 H26 1.081251
C16 H27 1.067467

Solvation input

CPCM Dielectric -0.02693918Eh

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 -1514.30970498 Eh
Nuclear Repulsion 1219.08518616 Eh
Electronic Energy -2733.39489114 Eh
One Electron Energy -4497.96064946 Eh
Two Electron Energy 1764.56575831 Eh
Potential Energy -3024.66885770 Eh
Kinetic Energy 1510.35915272 Eh
Virial Ratio 2.00261564
Dispersion correction -0.012114084 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.28132 -32.36733 0.91399
y -4.39550 5.85853 1.46303
z 0.66985 -1.55460 -0.88475
μ [Debye] 4.92783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.30970498 Eh
Final Single Point Energy -1514.32181906
CPCM Dielectric -0.02693918 Eh
Nuclear Repulsion 1219.08518616 Eh
Dispersion correction -0.012114084 Eh

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