GENERAL INFO

Title: constrB21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484737
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F2NO2
Calculation type: Geometry optimization Restricted
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.390138
C1 N25 1.474250
C1 C6 1.395097
C2 C3 1.374152
C2 F29 1.321683
C3 C4 1.417583
C3 H7 1.083731
C4 C5 1.417599
C4 C9 1.398871
C5 H8 1.081578
C5 C6 1.370622
C6 F28 1.322296
C9 H10 1.089382
C9 C24 1.459749
H11 C24 1.095352
H12 C24 1.088915
C13 C15 1.392488
C13 C24 1.528757
C13 C14 1.392379
C14 C16 1.388462
C14 H17 1.085912
C15 H19 1.084976
C15 C18 1.386381
C16 C20 1.389757
C16 H21 1.083573
C18 C20 1.390349
C18 H22 1.083581
C20 H23 1.083708
N25 O27 1.204917
N25 O26 1.204615

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -944.53388192363172 Eh
Nuclear Repulsion 1321.73266949518279 Eh
Electronic Energy -2266.26652056763851 Eh
One Electron Energy -3892.12237087691301 Eh
Two Electron Energy 1625.85585030927427 Eh
Potential Energy -1885.42408445120145 Eh
Kinetic Energy 940.89020252756973 Eh
Virial Ratio 2.00387258724373

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.700222509 -0.634326192 1.065896317
y 32.688470503 -29.688379096 3.000091407
z 1.248992462 -0.168307328 1.080685134
μ [Debye] 8.546099358

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.53388192 Eh
Dispersion correction -0.06878334 Eh
Final Single Point Energy -944.60425238 Eh
Nuclear Repulsion 1321.7326695 Eh

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