GENERAL INFO

Title: Se_22_R_1_22_R_1_22_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487941
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
C1 H14 1.088567
C1 H13 1.090238
C1 C2 1.520405
C1 H12 1.089892
C2 H15 1.090995
C2 H16 1.089609
C2 N3 1.480959
N3 Se6 1.720671
N3 C4 1.493408
C4 H17 1.093310
C4 H18 1.094336
C4 C5 1.510164
C5 H19 1.092045
C5 H20 1.090480
C5 H21 1.093896
Se6 N7 1.719649
N7 C10 1.480879
N7 C8 1.493842
C8 H23 1.094343
C8 H22 1.093197
C8 C9 1.510235
C9 H25 1.093828
C9 H26 1.092037
C9 H24 1.090587
C10 H27 1.090056
C10 H28 1.089700
C10 C11 1.520474
C11 H31 1.089966
C11 H29 1.090525
C11 H30 1.088778

Total SCF energy

Value Units
Total Energy -2825.17269046 Eh
Nuclear Repulsion 1094.50644155 Eh
Electronic Energy -3919.67913201 Eh
One Electron Energy -6054.42717745 Eh
Two Electron Energy 2134.74804544 Eh
Potential Energy -5647.50148060 Eh
Kinetic Energy 2822.32879015 Eh
Virial Ratio 2.00100764
MP2 Energy -2826.41262512 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.44949 2.35793 -0.09156
y 8.62473 -8.28792 0.33681
z 10.20042 -9.80143 0.39899
μ [Debye] 1.34743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2825.17269046 Eh
Dispersion correction -0.02197005 Eh
Final Single Point Energy -2826.43459518 Eh
Nuclear Repulsion 1094.50644155 Eh
MP2 Energy -2826.41262512 Eh

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