GENERAL INFO

Title: Se_39_R_1_39_R_1_39_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488157
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20P2Se
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 2

Bond distances

Atom1 Atom2 Distance
C1 C2 1.522799
C1 H12 1.088307
C1 H13 1.088496
C1 H14 1.088999
C2 P3 1.797003
C2 H16 1.100016
C2 H15 1.100204
P3 Se6 2.063689
P3 C4 1.801140
C4 H17 1.092825
C4 H18 1.100025
C4 C5 1.535280
C5 H21 1.087885
C5 H20 1.087865
C5 H19 1.089437
P7 C8 1.836624
P7 C10 1.835378
C8 H22 1.092793
C8 H23 1.100521
C8 C9 1.520497
C9 H24 1.088211
C9 H25 1.088922
C9 H26 1.091731
C10 H27 1.090099
C10 H28 1.090631
C10 C11 1.540389
C11 H29 1.088567
C11 H30 1.089238
C11 H31 1.090590

Total SCF energy

Value Units
Total Energy -3398.21224516 Eh
Nuclear Repulsion 1263.14306720 Eh
Electronic Energy -4661.35531236 Eh
One Electron Energy -7187.60736699 Eh
Two Electron Energy 2526.25205463 Eh
Potential Energy -6793.36440973 Eh
Kinetic Energy 3395.15216457 Eh
Virial Ratio 2.00090131
MP2 Energy -3399.37563608 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.55967 -3.81881 -2.25913
y 14.12358 -13.39150 0.73208
z 0.99535 -0.63858 0.35677
μ [Debye] 6.10398

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3398.21224516 Eh
Dispersion correction -0.0284817 Eh
Final Single Point Energy -3399.40411778 Eh
Nuclear Repulsion 1263.1430672 Eh
MP2 Energy -3399.37563608 Eh

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