GENERAL INFO

Title: C_5_P_1_5_F_P_1_5_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487227
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2
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
C1 H12 1.089057
C1 H11 1.090224
C1 C2 1.510559
C1 H13 1.088921
C2 C5 1.507345
C2 F4 1.364149
C2 F3 1.364085
C5 C6 1.389539
C5 C10 1.389888
C6 C7 1.386323
C6 H14 1.081662
C7 C8 1.386355
C7 H15 1.081890
C8 C9 1.386616
C8 H16 1.081937
C9 C10 1.386269
C9 H17 1.081889
C10 H18 1.081789

Total SCF energy

Value Units
Total Energy -508.12514017 Eh
Nuclear Repulsion 525.12669386 Eh
Electronic Energy -1033.25183403 Eh
One Electron Energy -1737.42185856 Eh
Two Electron Energy 704.17002453 Eh
Potential Energy -1015.06112241 Eh
Kinetic Energy 506.93598224 Eh
Virial Ratio 2.00234578
MP2 Energy -509.05755893 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.05470 4.66111 -0.39360
y -3.53866 3.11943 -0.41923
z 7.02528 -6.18724 0.83804
μ [Debye] 2.58338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -508.12514017 Eh
Dispersion correction -0.01164681 Eh
Final Single Point Energy -509.06920574 Eh
Nuclear Repulsion 525.12669386 Eh
MP2 Energy -509.05755893 Eh

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