GENERAL INFO

Title: C_33_P_1_33_F_1_P_1_33_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487092
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8F
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 1.283288
C2 C10 1.416057
C2 C3 1.415906
C3 C8 1.389532
C3 C4 1.415096
C4 C5 1.365434
C4 C9 1.480147
C5 C6 1.408760
C5 H15 1.081457
C6 C7 1.387022
C6 H16 1.081888
C7 C8 1.390161
C7 H17 1.080375
C8 H18 1.082061
C9 C14 1.365517
C9 C10 1.415069
C10 C11 1.389444
C11 C12 1.390209
C11 H19 1.082018
C12 H20 1.080366
C12 C13 1.386984
C13 C14 1.408672
C13 H21 1.081931
C14 H22 1.081515

Total SCF energy

Value Units
Total Energy -598.16174980 Eh
Nuclear Repulsion 796.19930541 Eh
Electronic Energy -1394.36105521 Eh
One Electron Energy -2376.39764976 Eh
Two Electron Energy 982.03659454 Eh
Potential Energy -1194.84121674 Eh
Kinetic Energy 596.67946694 Eh
Virial Ratio 2.00248422
MP2 Energy -599.3309528 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.46259 0.43231 -0.03029
y -7.82068 7.31003 -0.51064
z -1.34447 1.25304 -0.09143
μ [Debye] 1.32084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -598.1617498 Eh
Dispersion correction -0.01924833 Eh
Final Single Point Energy -599.35020112 Eh
Nuclear Repulsion 796.19930541 Eh
MP2 Energy -599.3309528 Eh

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