GENERAL INFO

Title: fenpiclonil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397483
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2
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 C9 1.715090
Cl2 C12 1.718101
N3 C11 1.350847
N3 C8 1.362506
N3 H19 1.003868
N4 C15 1.152105
C5 C7 1.427358
C5 C8 1.367922
C5 C6 1.466773
C6 C10 1.391423
C6 C9 1.396886
C7 C11 1.374559
C7 C15 1.414605
C8 H16 1.076960
C9 C12 1.391710
C10 H17 1.081603
C10 C13 1.384210
C11 H18 1.076480
C12 C14 1.386320
C13 H20 1.081262
C13 C14 1.383123
C14 H21 1.080890

Total SCF energy

Value Units
Total Energy -1452.72171040 Eh
Nuclear Repulsion 1113.90832202 Eh
Electronic Energy -2566.63003242 Eh
One Electron Energy -4204.91358400 Eh
Two Electron Energy 1638.28355159 Eh
Potential Energy -2901.92785347 Eh
Kinetic Energy 1449.20614308 Eh
Virial Ratio 2.00242586
Dispersion correction -0.009467003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.26942 9.32618 -0.94325
y 1.58749 -2.72860 -1.14111
z -13.65557 11.12718 -2.52839
μ [Debye] 7.44733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.7217104 Eh
Final Single Point Energy -1452.7311774
Nuclear Repulsion 1113.90832202 Eh
Dispersion correction -0.009467003 Eh

Report data Creative Commons License
This HTML file Creative Commons License