GENERAL INFO

Title: Se_6_R_1_6_R_1_6_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488229
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10Se
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 Se2 1.812415
C1 C9 1.423271
C1 C13 1.430986
Se2 C3 1.813250
C3 C8 1.422996
C3 C4 1.430761
C4 H14 1.084820
C4 C5 1.370075
C5 C6 1.400526
C5 H15 1.081344
C6 H16 1.083230
C6 C7 1.409374
C7 H17 1.081583
C7 C8 1.366963
C8 H18 1.081264
C9 H19 1.081215
C9 C10 1.366885
C10 C11 1.409345
C10 H20 1.081551
C11 C12 1.400562
C11 H21 1.083254
C12 H22 1.081339
C12 C13 1.369829
C13 H23 1.084817

Total SCF energy

Value Units
Total Energy -2862.01480385 Eh
Nuclear Repulsion 1024.90631091 Eh
Electronic Energy -3886.92111476 Eh
One Electron Energy -5966.20457036 Eh
Two Electron Energy 2079.28345559 Eh
Potential Energy -5721.13382477 Eh
Kinetic Energy 2859.11902093 Eh
Virial Ratio 2.00101282
MP2 Energy -2863.25953096 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.49922 -0.48440 0.01482
y 1.08365 -1.01259 0.07106
z 18.83323 -17.66375 1.16948
μ [Debye] 2.97830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2862.01480385 Eh
Dispersion correction -0.02247163 Eh
Final Single Point Energy -2863.28200259 Eh
Nuclear Repulsion 1024.90631091 Eh
MP2 Energy -2863.25953096 Eh

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