GENERAL INFO

Title: Se_31_P_1_31_F_1_P_1_31_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488052
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F3N2Se
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 1

Bond distances

Atom1 Atom2 Distance
F1 N2 1.351216
N2 F3 1.355407
N2 Se4 1.970282
Se4 F5 1.718539
Se4 N6 1.724765
N6 C11 1.423253
N6 C7 1.429207
C7 C8 1.323609
C7 H12 1.082138
C8 C9 1.488335
C8 H13 1.081527
C9 C10 1.487137
C9 H14 1.095680
C9 H15 1.095372
C10 C11 1.326794
C10 H16 1.081741
C11 H17 1.079512

Total SCF energy

Value Units
Total Energy -3002.13225621 Eh
Nuclear Repulsion 1041.62252703 Eh
Electronic Energy -4043.75478324 Eh
One Electron Energy -6221.49237436 Eh
Two Electron Energy 2177.73759112 Eh
Potential Energy -6001.26212620 Eh
Kinetic Energy 2999.12986999 Eh
Virial Ratio 2.00100109
MP2 Energy -3003.43927261 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -29.06221 27.31496 -1.74725
y 6.79340 -7.46437 -0.67096
z -3.50235 3.11606 -0.38629
μ [Debye] 4.85762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3002.13225621 Eh
Dispersion correction -0.01376643 Eh
Final Single Point Energy -3003.45303904 Eh
Nuclear Repulsion 1041.62252703 Eh
MP2 Energy -3003.43927261 Eh

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