GENERAL INFO

Title: Se_31_P_1_31_F_P_1_31_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488055
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F4N2Se
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 N2 1.374182
N2 F3 1.351171
N2 Se4 1.982901
Se4 N7 1.812434
Se4 F5 1.796520
Se4 F6 1.800748
N7 C12 1.409278
N7 C8 1.406858
C8 C9 1.328154
C8 H13 1.076956
C9 C10 1.495027
C9 H14 1.081735
C10 H15 1.095361
C10 C11 1.495643
C10 H16 1.097155
C11 H17 1.081750
C11 C12 1.327759
C12 H18 1.077350

Total SCF energy

Value Units
Total Energy -3102.08762683 Eh
Nuclear Repulsion 1227.71998431 Eh
Electronic Energy -4329.80761113 Eh
One Electron Energy -6753.75308331 Eh
Two Electron Energy 2423.94547218 Eh
Potential Energy -6201.04197956 Eh
Kinetic Energy 3098.95435274 Eh
Virial Ratio 2.00101107
MP2 Energy -3103.54548325 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.25827 28.07339 -1.18488
y 9.26598 -9.53863 -0.27265
z 1.82682 -1.67192 0.15491
μ [Debye] 3.11541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3102.08762683 Eh
Dispersion correction -0.01469014 Eh
Final Single Point Energy -3103.5601734 Eh
Nuclear Repulsion 1227.71998431 Eh
MP2 Energy -3103.54548325 Eh

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