GENERAL INFO

Title: pyrifenox_Z_CONF43_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212906
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 1.724697
Cl2 C16 1.724658
O3 C19 1.409964
O3 N4 1.355626
N4 C7 1.266701
N5 C13 1.324267
N5 C18 1.323129
C6 C7 1.503417
C6 C9 1.498486
C6 H20 1.096028
C6 H21 1.095142
C7 C8 1.482775
C8 C10 1.389952
C8 C11 1.389427
C9 C13 1.388940
C9 C12 1.388896
C10 C14 1.384862
C11 C15 1.384289
C11 H22 1.082689
C12 C17 1.382958
C12 H23 1.083295
C13 H24 1.086633
C14 C16 1.385038
C14 H25 1.080497
C15 C16 1.385158
C15 H26 1.080636
C17 C18 1.387959
C17 H27 1.081449
C18 H28 1.084540
C19 H31 1.092512
C19 H30 1.092422
C19 H29 1.088429

Total SCF energy

Value Units
Total Energy -1645.84409816 Eh
Nuclear Repulsion 1585.22578694 Eh
Electronic Energy -3231.06988509 Eh
One Electron Energy -5405.88111909 Eh
Two Electron Energy 2174.81123400 Eh
Potential Energy -3287.33216421 Eh
Kinetic Energy 1641.48806606 Eh
Virial Ratio 2.00265371
Dispersion correction -0.014573101 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.35638 -23.60961 -0.25322
y 2.07399 -2.32070 -0.24671
z 7.20263 -7.56317 -0.36055
μ [Debye] 1.28350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84409816 Eh
Final Single Point Energy -1645.85867126
Nuclear Repulsion 1585.22578694 Eh
Dispersion correction -0.014573101 Eh

Report data Creative Commons License
This HTML file Creative Commons License