GENERAL INFO

Title: Se_6_P_1_6_F_P_1_6_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488223
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10F2Se
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 Se2 1.836365
Se2 C10 1.935535
Se2 F9 1.833265
Se2 C3 1.930606
C3 C8 1.387335
C3 C4 1.388310
C4 H16 1.080084
C4 C5 1.385968
C5 C6 1.387335
C5 H17 1.081889
C6 C7 1.385579
C6 H18 1.081995
C7 C8 1.387868
C7 H19 1.081747
C8 H20 1.079822
C10 C15 1.388619
C10 C11 1.388289
C11 H21 1.078979
C11 C12 1.387969
C12 C13 1.385261
C12 H22 1.081867
C13 H23 1.081946
C13 C14 1.386673
C14 C15 1.385965
C14 H24 1.081771
C15 H25 1.079057

Total SCF energy

Value Units
Total Energy -3062.06198818 Eh
Nuclear Repulsion 1415.18493308 Eh
Electronic Energy -4477.24692126 Eh
One Electron Energy -7062.65519099 Eh
Two Electron Energy 2585.40826973 Eh
Potential Energy -6120.94934605 Eh
Kinetic Energy 3058.88735786 Eh
Virial Ratio 2.00103784
MP2 Energy -3063.60269522 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.91330 -0.86498 0.04833
y -25.27806 24.18701 -1.09105
z -5.75346 5.50333 -0.25013
μ [Debye] 2.84783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3062.06198818 Eh
Dispersion correction -0.02461859 Eh
Final Single Point Energy -3063.62731382 Eh
Nuclear Repulsion 1415.18493308 Eh
MP2 Energy -3063.60269522 Eh

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