GENERAL INFO

Title: Se_5_R_1_5_R_1_5_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488217
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8Se
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 H9 1.093068
C1 H10 1.093603
C1 H11 1.091821
C1 Se2 1.937417
Se2 C3 1.775306
C3 C4 1.447021
C3 C8 1.463340
C4 H12 1.082135
C4 C5 1.355256
C5 C6 1.427490
C5 H13 1.082521
C6 H14 1.085675
C6 C7 1.412664
C7 C8 1.359004
C7 H15 1.082271
C8 H16 1.085628

Total SCF energy

Value Units
Total Energy -2670.79351394 Eh
Nuclear Repulsion 562.83276178 Eh
Electronic Energy -3233.62627572 Eh
One Electron Energy -4794.20521143 Eh
Two Electron Energy 1560.57893571 Eh
Potential Energy -5339.19024672 Eh
Kinetic Energy 2668.39673278 Eh
Virial Ratio 2.00089821
MP2 Energy -2671.62930742 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -14.82846 13.40273 -1.42573
y 13.41917 -12.07612 1.34305
z -1.06230 0.95403 -0.10827
μ [Debye] 4.98621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2670.79351394 Eh
Dispersion correction -0.01346767 Eh
Final Single Point Energy -2671.64277509 Eh
Nuclear Repulsion 562.83276178 Eh
MP2 Energy -2671.62930742 Eh

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