GENERAL INFO

Title: Se_21_R_1_21_R_1_21_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487929
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2Se
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 C2 1.487595
N1 H10 1.021126
N1 Se4 1.712792
C2 C3 1.507938
C2 H11 1.093112
C2 H12 1.093541
C3 H14 1.090074
C3 H13 1.093331
C3 H15 1.094062
Se4 N5 1.710887
N5 C8 1.477320
N5 C6 1.488602
C6 H17 1.094490
C6 H16 1.094710
C6 C7 1.508556
C7 H18 1.093479
C7 H19 1.090819
C7 H20 1.093814
C8 H21 1.090457
C8 C9 1.527487
C8 H22 1.094079
C9 H23 1.089634
C9 H25 1.088311
C9 H24 1.089854

Total SCF energy

Value Units
Total Energy -2746.79863781 Eh
Nuclear Repulsion 822.99067707 Eh
Electronic Energy -3569.78931489 Eh
One Electron Energy -5410.93435909 Eh
Two Electron Energy 1841.14504420 Eh
Potential Energy -5490.94295706 Eh
Kinetic Energy 2744.14431924 Eh
Virial Ratio 2.00096727
MP2 Energy -2747.84758158 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -6.26900 6.03986 -0.22914
y -7.96894 7.20209 -0.76685
z 1.00201 -1.22116 -0.21915
μ [Debye] 2.10921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2746.79863781 Eh
Dispersion correction -0.01654143 Eh
Final Single Point Energy -2747.86412302 Eh
Nuclear Repulsion 822.99067707 Eh
MP2 Energy -2747.84758158 Eh

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