GENERAL INFO

Title: Se_22_P_1_22_F_P_1_22_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487934
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2Se
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
C1 H15 1.090350
C1 H14 1.090087
C1 H16 1.090041
C1 C2 1.521854
C2 H18 1.087782
C2 H17 1.094760
C2 N3 1.459663
N3 Se6 1.819895
N3 C4 1.460147
C4 H19 1.089198
C4 H20 1.092168
C4 C5 1.523477
C5 H23 1.091051
C5 H21 1.089915
C5 H22 1.090562
Se6 N9 1.818689
Se6 F7 1.836500
Se6 F8 1.835840
N9 C10 1.460158
N9 C12 1.459339
C10 H24 1.089057
C10 C11 1.523840
C10 H25 1.092077
C11 H26 1.090566
C11 H27 1.091168
C11 H28 1.089747
C12 C13 1.521333
C12 H29 1.087732
C12 H30 1.094743
C13 H32 1.090419
C13 H33 1.090063
C13 H31 1.090011

Total SCF energy

Value Units
Total Energy -3025.23373957 Eh
Nuclear Repulsion 1475.72063207 Eh
Electronic Energy -4500.95437164 Eh
One Electron Energy -7135.33457137 Eh
Two Electron Energy 2634.38019973 Eh
Potential Energy -6044.01999722 Eh
Kinetic Energy 3018.78625765 Eh
Virial Ratio 2.00213579

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.00864 -0.98880 0.01984
y 20.14562 -19.67231 0.47332
z 13.85489 -13.52968 0.32521
μ [Debye] 1.46056

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3025.23373957 Eh
Dispersion correction -0.02104895 Eh
Final Single Point Energy -3025.17969278 Eh
Nuclear Repulsion 1475.72063207 Eh

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