GENERAL INFO

Title: Se_29_P_1_29_F_P_1_29_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488018
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2N2Se
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.800970
Se2 N9 1.825001
Se2 F8 1.801268
Se2 N3 1.823321
N3 C7 1.384619
N3 C4 1.380957
C4 C5 1.359242
C4 H14 1.074310
C5 H15 1.077619
C5 C6 1.422338
C6 H16 1.077550
C6 C7 1.358794
C7 H17 1.074453
N9 C13 1.380605
N9 C10 1.384469
C10 H18 1.074717
C10 C11 1.359114
C11 H19 1.077707
C11 C12 1.422019
C12 C13 1.359599
C12 H20 1.077743
C13 H21 1.074472

Total SCF energy

Value Units
Total Energy -3017.95601727 Eh
Nuclear Repulsion 1266.79364370 Eh
Electronic Energy -4284.74966097 Eh
One Electron Energy -6706.73152536 Eh
Two Electron Energy 2421.98186438 Eh
Potential Energy -6029.78188134 Eh
Kinetic Energy 3011.82586407 Eh
Virial Ratio 2.00203536

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.92796 0.93446 0.00650
y 20.12661 -20.17198 -0.04537
z -4.70334 4.71189 0.00855
μ [Debye] 0.11852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3017.95601727 Eh
Dispersion correction -0.01383073 Eh
Final Single Point Energy -3017.91930027 Eh
Nuclear Repulsion 1266.7936437 Eh

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