GENERAL INFO

Title: Se_15_P_1_15_O_P_1_15_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487841
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OSe
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 0

Bond distances

Atom1 Atom2 Distance
C1 H10 1.092618
C1 H8 1.087762
C1 N2 1.456009
C1 H9 1.089815
N2 H11 1.014373
N2 Se3 1.831134
Se3 O7 1.610892
Se3 N4 1.855672
N4 C5 1.447707
N4 C6 1.447920
C5 H14 1.089730
C5 H12 1.091922
C5 H13 1.098686
C6 H15 1.098780
C6 H17 1.092354
C6 H16 1.087428

Total SCF energy

Value Units
Total Energy -2704.80559369 Eh
Nuclear Repulsion 630.40612146 Eh
Electronic Energy -3335.21171515 Eh
One Electron Energy -5010.65961631 Eh
Two Electron Energy 1675.44790116 Eh
Potential Energy -5405.63722530 Eh
Kinetic Energy 2700.83163161 Eh
Virial Ratio 2.00147138

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.72557 6.81602 0.09045
y -4.73621 3.59839 -1.13782
z 15.43428 -15.20529 0.22899
μ [Debye] 2.95903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2704.80559369 Eh
Dispersion correction -0.00881036 Eh
Final Single Point Energy -2704.77721726 Eh
Nuclear Repulsion 630.40612146 Eh

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