GENERAL INFO

Title: C_34_P_1_34_F_1_P_1_34_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487104
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8FO
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
F1 C2 1.301836
C2 C11 1.396296
C2 C3 1.395964
C3 C8 1.414836
C3 C4 1.411397
C4 C5 1.389900
C4 O9 1.332924
C5 C6 1.374921
C5 H16 1.081380
C6 H17 1.081559
C6 C7 1.408289
C7 H18 1.080411
C7 C8 1.365002
C8 H19 1.080886
O9 C10 1.332985
C10 C15 1.390034
C10 C11 1.411472
C11 C12 1.414974
C12 C13 1.365179
C12 H20 1.080867
C13 C14 1.408235
C13 H21 1.080459
C14 H22 1.081583
C14 C15 1.374940
C15 H23 1.081363

Total SCF energy

Value Units
Total Energy -673.26518987 Eh
Nuclear Repulsion 919.39470186 Eh
Electronic Energy -1592.65989173 Eh
One Electron Energy -2724.09154009 Eh
Two Electron Energy 1131.43164835 Eh
Potential Energy -1344.87999384 Eh
Kinetic Energy 671.61480397 Eh
Virial Ratio 2.00245734
MP2 Energy -674.555324 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.15029 0.13705 -0.01324
y 3.85264 -3.52898 0.32366
z -2.42207 2.22230 -0.19978
μ [Debye] 0.96736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.26518987 Eh
Dispersion correction -0.01996101 Eh
Final Single Point Energy -674.57528501 Eh
Nuclear Repulsion 919.39470186 Eh
MP2 Energy -674.555324 Eh

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