GENERAL INFO

Title: Se_34_P_1_34_F_P_1_34_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488091
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2OSe
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 1.826239
Se2 F3 1.830448
Se2 C4 1.893651
Se2 C12 1.891800
C4 C9 1.387482
C4 C5 1.387645
C5 C6 1.390349
C5 O10 1.354752
C6 C7 1.382096
C6 H17 1.081911
C7 C8 1.389021
C7 H18 1.081701
C8 H19 1.080917
C8 C9 1.382727
C9 H20 1.082261
O10 C11 1.354826
C11 C16 1.390461
C11 C12 1.386752
C12 C13 1.387121
C13 H21 1.082187
C13 C14 1.382112
C14 H22 1.080817
C14 C15 1.389198
C15 C16 1.381966
C15 H23 1.081553
C16 H24 1.081841

Total SCF energy

Value Units
Total Energy -3135.93842828 Eh
Nuclear Repulsion 1583.09874152 Eh
Electronic Energy -4719.03716980 Eh
One Electron Energy -7499.14871895 Eh
Two Electron Energy 2780.11154915 Eh
Potential Energy -6268.63125500 Eh
Kinetic Energy 3132.69282672 Eh
Virial Ratio 2.00103604
MP2 Energy -3137.5878216 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.67228 5.52083 -0.15145
y 22.50312 -21.62828 0.87485
z -6.74897 6.67973 -0.06924
μ [Debye] 2.26361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3135.93842828 Eh
Dispersion correction -0.0255066 Eh
Final Single Point Energy -3137.6133282 Eh
Nuclear Repulsion 1583.09874152 Eh
MP2 Energy -3137.5878216 Eh

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