GENERAL INFO

Title: Se_20_P_1_20_O_P_1_20_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487914
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OSe
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 0

Bond distances

Atom1 Atom2 Distance
N1 H9 1.014569
N1 C2 1.459579
N1 Se4 1.823776
C2 H11 1.093639
C2 C3 1.521008
C2 H10 1.090304
C3 H12 1.092281
C3 H13 1.088561
C3 H14 1.090690
Se4 O8 1.611516
Se4 N5 1.849383
N5 H15 1.015761
N5 C6 1.454486
C6 H16 1.090310
C6 H17 1.092945
C6 C7 1.524012
C7 H18 1.091649
C7 H19 1.091706
C7 H20 1.090374

Total SCF energy

Value Units
Total Energy -2744.16452291 Eh
Nuclear Repulsion 720.37415855 Eh
Electronic Energy -3464.53868147 Eh
One Electron Energy -5242.75566972 Eh
Two Electron Energy 1778.21698825 Eh
Potential Energy -5485.76571801 Eh
Kinetic Energy 2741.60119510 Eh
Virial Ratio 2.00093497
MP2 Energy -2745.16384942 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.34009 0.03929 -0.30080
y 0.66556 -1.97832 -1.31276
z -14.64528 14.48283 -0.16245
μ [Debye] 3.44806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2744.16452291 Eh
Dispersion correction -0.01279156 Eh
Final Single Point Energy -2745.17664098 Eh
Nuclear Repulsion 720.37415855 Eh
MP2 Energy -2745.16384942 Eh

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