GENERAL INFO

Title: C_5_P_1_5_F_1_P_1_5_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487224
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F
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
C1 H10 1.083195
C1 H12 1.094897
C1 C2 1.464642
C1 H11 1.093684
C2 F3 1.295710
C2 C4 1.394405
C4 C5 1.420613
C4 C9 1.418275
C5 H13 1.080918
C5 C6 1.371807
C6 C7 1.395806
C6 H14 1.080525
C7 H15 1.082373
C7 C8 1.395175
C8 C9 1.372189
C8 H16 1.080466
C9 H17 1.080478

Total SCF energy

Value Units
Total Energy -408.15689898 Eh
Nuclear Repulsion 414.43263844 Eh
Electronic Energy -822.58953743 Eh
One Electron Energy -1363.98380379 Eh
Two Electron Energy 541.39426636 Eh
Potential Energy -815.27863628 Eh
Kinetic Energy 407.12173730 Eh
Virial Ratio 2.00254263
MP2 Energy -408.93961101 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.68927 1.85639 0.16712
y 5.36463 -4.63212 0.73251
z -1.15299 0.99372 -0.15927
μ [Debye] 1.95217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.15689898 Eh
Dispersion correction -0.0110792 Eh
Final Single Point Energy -408.95069022 Eh
Nuclear Repulsion 414.43263844 Eh
MP2 Energy -408.93961101 Eh

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