GENERAL INFO

Title: Se_21_P_1_21_O_P_1_21_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487925
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2OSe
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
N1 C2 1.456408
N1 Se4 1.828474
N1 H11 1.017098
C2 H13 1.093867
C2 H12 1.092865
C2 C3 1.523304
C3 H14 1.090575
C3 H16 1.089590
C3 H15 1.090984
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 1.521685
C7 H20 1.090899
C7 H21 1.089067
C7 H19 1.090701
C8 C9 1.525847
C8 H22 1.093587
C8 H23 1.091781
C9 H25 1.090925
C9 H24 1.090181
C9 H26 1.090643

Total SCF energy

Value Units
Total Energy -2822.50420402 Eh
Nuclear Repulsion 963.52176460 Eh
Electronic Energy -3786.02596862 Eh
One Electron Energy -5832.26193709 Eh
Two Electron Energy 2046.23596847 Eh
Potential Energy -5639.99873643 Eh
Kinetic Energy 2817.49453240 Eh
Virial Ratio 2.00177806

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.61737 8.42243 -0.19494
y 3.60149 -4.30291 -0.70141
z -14.01681 13.12346 -0.89334
μ [Debye] 2.92919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2822.50420402 Eh
Dispersion correction -0.0146758 Eh
Final Single Point Energy -2822.467158 Eh
Nuclear Repulsion 963.5217646 Eh

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