GENERAL INFO

Title: penconazole_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435314
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H15Cl2N3
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 1.734903
Cl2 C17 1.724223
N3 C16 1.340529
N3 C8 1.440425
N3 N4 1.336432
N4 C18 1.312025
N5 C16 1.308896
N5 C18 1.347814
C6 C9 1.509767
C6 H19 1.093948
C6 C7 1.531266
C6 C8 1.538897
C7 H21 1.091753
C7 C10 1.523675
C7 H20 1.094391
C8 H22 1.089043
C8 H23 1.090568
C9 C11 1.394660
C9 C12 1.393302
C10 H25 1.094810
C10 C13 1.522096
C10 H24 1.092354
C11 C14 1.386147
C12 C15 1.383873
C12 H26 1.081310
C13 H29 1.089828
C13 H27 1.090796
C13 H28 1.091183
C14 H30 1.080590
C14 C17 1.383543
C15 C17 1.383962
C15 H31 1.080635
C16 H32 1.079365
C18 H33 1.078784

Total SCF energy

Value Units
Total Energy -1589.14403705 Eh
Nuclear Repulsion 1559.33671782 Eh
Electronic Energy -3148.48075487 Eh
One Electron Energy -5275.33320997 Eh
Two Electron Energy 2126.85245510 Eh
Potential Energy -3174.02865784 Eh
Kinetic Energy 1584.88462079 Eh
Virial Ratio 2.00268752
Dispersion correction -0.017608742 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.22115 31.71547 -0.50568
y 3.07814 -2.41016 0.66798
z -13.61083 14.03501 0.42419
μ [Debye] 2.38691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.14403705 Eh
Final Single Point Energy -1589.16164579
Nuclear Repulsion 1559.33671782 Eh
Dispersion correction -0.017608742 Eh

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