GENERAL INFO

Title: Se_21_P_1_21_O_P_1_21_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487926
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2OSe
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 C2 1.456409
N1 Se4 1.828474
N1 H11 1.017098
C2 H13 1.093867
C2 H12 1.092865
C2 C3 1.523303
C3 H14 1.090576
C3 H16 1.089590
C3 H15 1.090985
Se4 N5 1.849421
Se4 O10 1.613598
N5 C8 1.454487
N5 C6 1.456120
C6 H17 1.096868
C6 H18 1.090160
C6 C7 1.521684
C7 H20 1.090899
C7 H21 1.089067
C7 H19 1.090701
C8 C9 1.525848
C8 H22 1.093587
C8 H23 1.091782
C9 H25 1.090924
C9 H24 1.090182
C9 H26 1.090643

Total SCF energy

Value Units
Total Energy -2822.52496470 Eh
Nuclear Repulsion 963.53809527 Eh
Electronic Energy -3786.06305997 Eh
One Electron Energy -5832.49039682 Eh
Two Electron Energy 2046.42733684 Eh
Potential Energy -5642.27657387 Eh
Kinetic Energy 2819.75160917 Eh
Virial Ratio 2.00098355
MP2 Energy -2823.70928968 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.61737 8.34875 -0.26862
y 3.60149 -4.42870 -0.82720
z -14.01681 13.01790 -0.99890
μ [Debye] 3.36654

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2822.5249647 Eh
Dispersion correction -0.01733832 Eh
Final Single Point Energy -2823.726628 Eh
Nuclear Repulsion 963.53809527 Eh
MP2 Energy -2823.70928968 Eh

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