GENERAL INFO

Title: propanil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402691
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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 1.718072
Cl2 C13 1.717595
O3 C7 1.207846
N4 C5 1.393964
N4 H16 1.006744
N4 C7 1.371325
C5 C8 1.392311
C5 C9 1.395958
C6 C10 1.528689
C6 C7 1.516395
C6 H15 1.088907
C6 H14 1.093889
C8 C11 1.387148
C8 H17 1.077275
C9 C12 1.379113
C9 H18 1.083578
C10 H21 1.090525
C10 H20 1.089079
C10 H19 1.089177
C11 C13 1.388857
C12 H22 1.080857
C12 C13 1.386183

Total SCF energy

Value Units
Total Energy -1398.83904952 Eh
Nuclear Repulsion 938.49419640 Eh
Electronic Energy -2337.33324592 Eh
One Electron Energy -3784.20917609 Eh
Two Electron Energy 1446.87593017 Eh
Potential Energy -2794.29816819 Eh
Kinetic Energy 1395.45911867 Eh
Virial Ratio 2.00242209
Dispersion correction -0.008152765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -33.87237 32.34363 -1.52874
y 7.32986 -5.67479 1.65507
z 1.19240 -1.18919 0.00321
μ [Debye] 5.72685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1398.83904952 Eh
Final Single Point Energy -1398.84720228
Nuclear Repulsion 938.4941964 Eh
Dispersion correction -0.008152765 Eh

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