GENERAL INFO

Title: constrA15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484706
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F3
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 C6 1.389309
C1 F26 1.324116
C1 C2 1.388865
C2 C3 1.383073
C2 F27 1.329414
C3 H7 1.083429
C3 C4 1.390305
C4 C9 1.523554
C4 C5 1.391234
C5 C6 1.383430
C5 H8 1.083995
C6 F25 1.331297
C9 C24 1.473478
C9 H10 1.088697
C9 H11 1.094848
H12 C24 1.089464
C13 C24 1.383064
C13 C14 1.426733
C13 C15 1.426595
C14 C16 1.373074
C14 H17 1.084764
C15 H19 1.082387
C15 C18 1.370384
C16 C20 1.397128
C16 H21 1.082689
C18 H22 1.082824
C18 C20 1.402229
C20 H23 1.085246

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -839.24047993066392 Eh
Nuclear Repulsion 1093.33080353534956 Eh
Electronic Energy -1932.57127477210884 Eh
One Electron Energy -3298.88825410753907 Eh
Two Electron Energy 1366.31697933543023 Eh
Potential Energy -1675.12849757222102 Eh
Kinetic Energy 835.88801764155710 Eh
Virial Ratio 2.00401065958400

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 6.604681496 -5.469971392 1.134710104
y 30.873139550 -25.526620769 5.346518781
z 2.498355153 -2.390995518 0.107359634
μ [Debye] 13.895141881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.24047993 Eh
Dispersion correction -0.06272992 Eh
Final Single Point Energy -839.30416137 Eh
Nuclear Repulsion 1093.33080354 Eh

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