GENERAL INFO

Title: Se_17_R_1_17_R_1_17_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487869
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2Se
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 2

Bond distances

Atom1 Atom2 Distance
N1 Se6 1.703568
N1 C2 1.520294
N1 H12 1.024382
C2 C4 1.529805
C2 C5 1.529663
C2 C3 1.516151
C3 H14 1.095354
C3 H15 1.090005
C3 H13 1.095118
C4 H16 1.090435
C4 H18 1.089401
C4 H17 1.090497
C5 H20 1.090635
C5 H19 1.090480
C5 H21 1.089574
Se6 N7 1.703389
N7 C8 1.521071
N7 H22 1.024511
C8 C10 1.529403
C8 C9 1.530455
C8 C11 1.516326
C9 H23 1.090455
C9 H24 1.089421
C9 H25 1.090461
C10 H27 1.089376
C10 H28 1.090463
C10 H26 1.090419
C11 H31 1.095271
C11 H30 1.094964
C11 H29 1.090027

Total SCF energy

Value Units
Total Energy -2825.18852785 Eh
Nuclear Repulsion 1044.70102454 Eh
Electronic Energy -3869.88955239 Eh
One Electron Energy -5955.03494337 Eh
Two Electron Energy 2085.14539098 Eh
Potential Energy -5647.48692590 Eh
Kinetic Energy 2822.29839805 Eh
Virial Ratio 2.00102403
MP2 Energy -2826.42384747 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.44590 0.39133 -0.05457
y 3.66104 -3.21585 0.44519
z -5.39328 4.77949 -0.61379
μ [Debye] 1.93229

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2825.18852785 Eh
Dispersion correction -0.02089075 Eh
Final Single Point Energy -2826.44473822 Eh
Nuclear Repulsion 1044.70102454 Eh
MP2 Energy -2826.42384747 Eh

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