GENERAL INFO

Title: flamprop-m_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379414
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C16H13ClFNO3
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 C15 1.717855
F2 C19 1.329075
O3 C9 1.211254
O4 H35 0.966265
O4 C12 1.332019
O5 C12 1.199115
N6 C9 1.375165
N6 C8 1.415134
N6 C7 1.453740
C7 H23 1.092407
C7 C12 1.520275
C7 C10 1.527095
C8 C13 1.390158
C8 C14 1.389276
C9 C11 1.492876
C10 H25 1.088906
C10 H24 1.088215
C10 H26 1.089110
C11 C17 1.390558
C11 C18 1.390814
C13 H27 1.081533
C13 C15 1.384317
C14 C16 1.384147
C14 H28 1.081644
C15 C19 1.386095
C16 H29 1.081451
C16 C19 1.379631
C17 C20 1.385390
C17 H30 1.082178
C18 H31 1.081795
C18 C21 1.385505
C20 C22 1.387366
C20 H32 1.081915
C21 C22 1.387361
C21 H33 1.081788
C22 H34 1.081937

Total SCF energy

Value Units
Total Energy -1458.13308628 Eh
Nuclear Repulsion 1947.46393905 Eh
Electronic Energy -3405.59702533 Eh
One Electron Energy -5868.30911605 Eh
Two Electron Energy 2462.71209071 Eh
Potential Energy -2911.62219932 Eh
Kinetic Energy 1453.48911303 Eh
Virial Ratio 2.00319505
Dispersion correction -0.019970033 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.42708 -9.62588 -0.19880
y -14.78580 15.09994 0.31415
z 8.94489 -8.18515 0.75974
μ [Debye] 2.14990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1458.13308628 Eh
Final Single Point Energy -1458.15305632
Nuclear Repulsion 1947.46393905 Eh
Dispersion correction -0.019970033 Eh

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