GENERAL INFO

Title: Se_30_P_1_30_F_P_1_30_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488042
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8F2N2Se
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
N1 H12 1.010285
N1 H11 1.010673
N1 Se2 1.796738
Se2 N5 1.828761
Se2 F4 1.810311
Se2 F3 1.817944
N5 C10 1.397650
N5 C6 1.400742
C6 C7 1.329004
C6 H13 1.080202
C7 H14 1.081809
C7 C8 1.497945
C8 H16 1.096205
C8 C9 1.498762
C8 H15 1.097537
C9 C10 1.329465
C9 H17 1.081880
C10 H18 1.079173

Total SCF energy

Value Units
Total Energy -2903.89552927 Eh
Nuclear Repulsion 941.84477225 Eh
Electronic Energy -3845.74030152 Eh
One Electron Energy -5907.40610328 Eh
Two Electron Energy 2061.66580176 Eh
Potential Energy -5802.54743976 Eh
Kinetic Energy 2898.65191049 Eh
Virial Ratio 2.00180899

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.20148 -23.68217 -0.48068
y -8.64584 8.55723 -0.08861
z -5.31377 5.14113 -0.17263
μ [Debye] 1.31759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2903.89552927 Eh
Dispersion correction -0.01071519 Eh
Final Single Point Energy -2903.85706742 Eh
Nuclear Repulsion 941.84477225 Eh

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