GENERAL INFO

Title: Se_29_P_1_29_F_1_P_1_29_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488016
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8FN2Se
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 Se2 1.710810
Se2 N3 1.744318
Se2 N8 1.789753
N3 C7 1.410659
N3 C4 1.404444
C4 C5 1.348767
C4 H13 1.076615
C5 H14 1.078093
C5 C6 1.436062
C6 H15 1.077597
C6 C7 1.346315
C7 H16 1.078486
N8 C9 1.401488
N8 C12 1.408377
C9 C10 1.353598
C9 H17 1.077356
C10 C11 1.428854
C10 H18 1.077925
C11 C12 1.352453
C11 H19 1.077756
C12 H20 1.078587

Total SCF energy

Value Units
Total Energy -2918.10584683 Eh
Nuclear Repulsion 1079.42929369 Eh
Electronic Energy -3997.53514052 Eh
One Electron Energy -6172.87665885 Eh
Two Electron Energy 2175.34151833 Eh
Potential Energy -5833.24990324 Eh
Kinetic Energy 2915.14405641 Eh
Virial Ratio 2.00101600
MP2 Energy -2919.3829174 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.83449 -0.83751 -0.00303
y 17.55025 -17.04868 0.50157
z 5.27276 -5.81736 -0.54459
μ [Debye] 1.88190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2918.10584683 Eh
Dispersion correction -0.01799954 Eh
Final Single Point Energy -2919.40091694 Eh
Nuclear Repulsion 1079.42929369 Eh
MP2 Energy -2919.3829174 Eh

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