GENERAL INFO

Title: C_34_P_1_34_F_P_1_34_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487107
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8F2O
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 0

Bond distances

Atom1 Atom2 Distance
F1 C2 1.368738
C2 C4 1.489393
C2 F3 1.365518
C2 C12 1.489854
C4 C9 1.394599
C4 C5 1.386716
C5 C6 1.392283
C5 O10 1.351661
C6 H17 1.081731
C6 C7 1.378627
C7 C8 1.392909
C7 H18 1.081765
C8 C9 1.378726
C8 H19 1.081030
C9 H20 1.081974
O10 C11 1.351691
C11 C16 1.392292
C11 C12 1.386911
C12 C13 1.394737
C13 H21 1.081938
C13 C14 1.379009
C14 C15 1.392963
C14 H22 1.081037
C15 C16 1.378573
C15 H23 1.081771
C16 H24 1.081746

Total SCF energy

Value Units
Total Energy -773.19280312 Eh
Nuclear Repulsion 1072.86133174 Eh
Electronic Energy -1846.05413486 Eh
One Electron Energy -3187.61282469 Eh
Two Electron Energy 1341.55868982 Eh
Potential Energy -1544.60997827 Eh
Kinetic Energy 771.41717515 Eh
Virial Ratio 2.00230177
MP2 Energy -774.63108935 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.12645 1.01406 -0.11239
y 7.25226 -6.50604 0.74622
z 1.16515 -1.01959 0.14556
μ [Debye] 1.95348

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -773.19280312 Eh
Dispersion correction -0.02052025 Eh
Final Single Point Energy -774.6516096 Eh
Nuclear Repulsion 1072.86133174 Eh
MP2 Energy -774.63108935 Eh

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