GENERAL INFO

Title: mefentrifluconazole_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207968
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C18H15ClF3N3O2
Calculation type: Single point
Method:

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 C27 1.727593
F2 C19 1.335977
F3 C19 1.342687
F4 C19 1.330386
O5 C10 1.393574
O5 H35 0.969598
O6 C22 1.365492
O6 C18 1.360806
N7 C12 1.443312
N7 C20 1.337767
N7 N8 1.337359
N8 C21 1.311791
N9 C21 1.346687
N9 C20 1.310177
C10 C12 1.554462
C10 C11 1.536044
C10 C13 1.525616
C11 C14 1.403051
C11 C15 1.395980
C12 H28 1.091316
C12 H29 1.088542
C13 H30 1.091088
C13 H32 1.089652
C13 H31 1.088451
C14 C19 1.515998
C14 C16 1.394472
C15 C17 1.378619
C15 H33 1.082498
C16 C18 1.380640
C16 H34 1.080259
C17 C18 1.384155
C17 H36 1.082289
C20 H37 1.079000
C21 H38 1.078336
C22 C23 1.390282
C22 C24 1.387358
C23 C25 1.385644
C23 H39 1.083052
C24 C26 1.384524
C24 H40 1.081905
C25 C27 1.385533
C25 H41 1.081150
C26 C27 1.385770
C26 H42 1.081093

Total SCF energy

Value Units
Total Energy -1769.51845897 Eh
Nuclear Repulsion 2717.70302663 Eh
Electronic Energy -4487.22148560 Eh
One Electron Energy -7832.09466025 Eh
Two Electron Energy 3344.87317465 Eh
Potential Energy -3533.32937406 Eh
Kinetic Energy 1763.81091509 Eh
Virial Ratio 2.00323592
Dispersion correction -0.024759583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.79945 -5.91987 -0.12042
y 15.22561 -14.28620 0.93941
z -12.85979 11.44579 -1.41401
μ [Debye] 4.32584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1769.51845897 Eh
Nuclear Repulsion 2717.70302663 Eh
Dispersion correction -0.024759583 Eh

Report data Creative Commons License
This HTML file Creative Commons License