GENERAL INFO

Title: Se_16_P_1_16_F_1_P_1_16_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487848
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Se
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 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.470623
C1 H11 1.088454
C1 H10 1.089369
C1 H9 1.091067
N2 Se4 1.752682
N2 C3 1.467749
C3 H12 1.086401
C3 H14 1.088745
C3 H13 1.090785
Se4 N6 1.739275
Se4 F5 1.737558
N6 C7 1.467872
N6 C8 1.458530
C7 H15 1.090000
C7 H17 1.090803
C7 H16 1.088449
C8 H19 1.091122
C8 H18 1.088705
C8 H20 1.087016

Total SCF energy

Value Units
Total Energy -2768.53266227 Eh
Nuclear Repulsion 769.99178818 Eh
Electronic Energy -3538.52445044 Eh
One Electron Energy -5358.62944523 Eh
Two Electron Energy 1820.10499478 Eh
Potential Energy -5534.47247036 Eh
Kinetic Energy 2765.93980810 Eh
Virial Ratio 2.00093742
MP2 Energy -2769.52873851 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.78832 0.84852 0.06020
y 7.26744 -7.48302 -0.21558
z -14.75896 13.76965 -0.98932
μ [Debye] 2.57819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2768.53266227 Eh
Dispersion correction -0.01351093 Eh
Final Single Point Energy -2769.54224944 Eh
Nuclear Repulsion 769.99178818 Eh
MP2 Energy -2769.52873851 Eh

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