GENERAL INFO

Title: Triflumuron_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343369
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O3
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 C19 1.731329
F2 C24 1.332010
F3 C24 1.335855
F4 C24 1.321858
O5 C14 1.387419
O5 C24 1.340346
O6 C17 1.215209
O7 C18 1.206857
N8 H27 1.014835
N8 C10 1.396489
N8 C18 1.351882
N9 C17 1.362375
N9 H31 1.008766
N9 C18 1.412635
C10 C12 1.394404
C10 C11 1.395530
C11 C15 1.381781
C11 H25 1.083448
C12 C16 1.385568
C12 H26 1.076925
C13 C20 1.394492
C13 C17 1.496252
C13 C19 1.393818
C14 C15 1.383787
C14 C16 1.381227
C15 H28 1.081037
C16 H29 1.081804
C19 C21 1.387123
C20 C22 1.381890
C20 H30 1.081437
C21 H32 1.080916
C21 C23 1.383429
C22 H33 1.081084
C22 C23 1.386556
C23 H34 1.081572

Total SCF energy

Value Units
Total Energy -1672.74004871 Eh
Nuclear Repulsion 2066.31299043 Eh
Electronic Energy -3739.05303914 Eh
One Electron Energy -6403.61316569 Eh
Two Electron Energy 2664.56012655 Eh
Potential Energy -3340.28339156 Eh
Kinetic Energy 1667.54334285 Eh
Virial Ratio 2.00311638
Dispersion correction -0.014459575 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.75057 -27.08968 2.66089
y 7.31929 -6.56567 0.75362
z 8.06667 -7.84040 0.22627
μ [Debye] 7.05296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1672.74004871 Eh
Final Single Point Energy -1672.75450829
Nuclear Repulsion 2066.31299043 Eh
Dispersion correction -0.014459575 Eh

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