GENERAL INFO

Title: Se_16_R_1_16_R_1_16_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487856
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Se
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 2

Bond distances

Atom1 Atom2 Distance
C1 H8 1.091781
C1 N2 1.484645
C1 H9 1.091063
C1 H10 1.089358
N2 Se4 1.715793
N2 C3 1.468007
C3 H11 1.091403
C3 H13 1.091900
C3 H12 1.084890
Se4 N5 1.715469
N5 C6 1.484955
N5 C7 1.467887
C6 H15 1.091544
C6 H16 1.089531
C6 H14 1.091137
C7 H17 1.091827
C7 H18 1.091390
C7 H19 1.084762

Total SCF energy

Value Units
Total Energy -2668.26237144 Eh
Nuclear Repulsion 601.45753439 Eh
Electronic Energy -3269.71990583 Eh
One Electron Energy -4866.72138912 Eh
Two Electron Energy 1597.00148328 Eh
Potential Energy -5332.71373318 Eh
Kinetic Energy 2664.45136173 Eh
Virial Ratio 2.00143032

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.85941 0.80056 -0.05885
y -13.45769 12.53201 -0.92568
z 7.16190 -6.67185 0.49005
μ [Debye] 2.66647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2668.26237144 Eh
Dispersion correction -0.00968209 Eh
Final Single Point Energy -2668.23608631 Eh
Nuclear Repulsion 601.45753439 Eh

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