GENERAL INFO

Title: pyrifenox_Z_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212914
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C14H12Cl2N2O
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 C10 1.727958
Cl2 C16 1.724462
O3 C19 1.410480
O3 N4 1.356692
N4 C7 1.266743
N5 C13 1.324331
N5 C18 1.323147
C6 C7 1.504504
C6 C9 1.498005
C6 H21 1.095289
C6 H20 1.094693
C7 C8 1.482788
C8 C11 1.389933
C8 C10 1.388760
C9 C12 1.388803
C9 C13 1.388553
C10 C14 1.385430
C11 C15 1.383520
C11 H22 1.082176
C12 C17 1.382861
C12 H23 1.083520
C13 H24 1.086567
C14 C16 1.384472
C14 H25 1.080568
C15 C16 1.385865
C15 H26 1.080688
C17 C18 1.388103
C17 H27 1.081445
C18 H28 1.084556
C19 H30 1.092466
C19 H31 1.092430
C19 H29 1.088334

Total SCF energy

Value Units
Total Energy -1645.84459068 Eh
Nuclear Repulsion 1584.11115891 Eh
Electronic Energy -3229.95574958 Eh
One Electron Energy -5403.60447196 Eh
Two Electron Energy 2173.64872238 Eh
Potential Energy -3287.33273906 Eh
Kinetic Energy 1641.48814839 Eh
Virial Ratio 2.00265396
Dispersion correction -0.014647506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.39729 -23.73920 -0.34191
y -0.86196 0.46490 -0.39705
z 8.01450 -8.29178 -0.27728
μ [Debye] 1.50683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84459068 Eh
Final Single Point Energy -1645.85923818
Nuclear Repulsion 1584.11115891 Eh
Dispersion correction -0.014647506 Eh

Report data Creative Commons License
This HTML file Creative Commons License