GENERAL INFO

Title: Se_29_P_1_29_O_P_1_29_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488021
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OSe
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
O1 Se2 1.597568
Se2 N8 1.840679
Se2 N3 1.838667
N3 C4 1.372870
N3 C7 1.375869
C4 C5 1.363399
C4 H13 1.076897
C5 C6 1.422174
C5 H14 1.077774
C6 H15 1.077595
C6 C7 1.362573
C7 H16 1.078246
N8 C9 1.373195
N8 C12 1.376026
C9 C10 1.363505
C9 H17 1.076833
C10 C11 1.421820
C10 H18 1.077901
C11 H19 1.077737
C11 C12 1.362471
C12 H20 1.078241

Total SCF energy

Value Units
Total Energy -2893.68488879 Eh
Nuclear Repulsion 1051.01373482 Eh
Electronic Energy -3944.69862361 Eh
One Electron Energy -6100.46638477 Eh
Two Electron Energy 2155.76776115 Eh
Potential Energy -5782.00658580 Eh
Kinetic Energy 2888.32169701 Eh
Virial Ratio 2.00185685

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.24616 -0.29017 -0.04400
y 20.66924 -20.49909 0.17015
z 0.93950 0.00481 0.94431
μ [Debye] 2.44146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2893.68488879 Eh
Dispersion correction -0.01305558 Eh
Final Single Point Energy -2893.66234769 Eh
Nuclear Repulsion 1051.01373482 Eh

Report data Creative Commons License
This HTML file Creative Commons License