GENERAL INFO

Title: Se_15_P_1_15_F_P_1_15_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487839
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2Se
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 0

Bond distances

Atom1 Atom2 Distance
C1 N2 1.448002
C1 H11 1.089927
C1 H10 1.092022
C1 H9 1.086133
N2 H12 1.009807
N2 Se3 1.804006
Se3 F5 1.831553
Se3 F4 1.819623
Se3 N6 1.821533
N6 C8 1.447907
N6 C7 1.450756
C7 H15 1.091471
C7 H14 1.087960
C7 H13 1.096667
C8 H18 1.086748
C8 H16 1.094495
C8 H17 1.091601

Total SCF energy

Value Units
Total Energy -2829.28220753 Eh
Nuclear Repulsion 804.87613748 Eh
Electronic Energy -3634.15834501 Eh
One Electron Energy -5534.57532072 Eh
Two Electron Energy 1900.41697571 Eh
Potential Energy -5655.95297548 Eh
Kinetic Energy 2826.67076795 Eh
Virial Ratio 2.00092386
MP2 Energy -2830.33880756 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.01736 6.95682 -0.06053
y 2.71979 -2.53596 0.18383
z 14.96818 -14.52034 0.44785
μ [Debye] 1.24009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2829.28220753 Eh
Dispersion correction -0.01187963 Eh
Final Single Point Energy -2830.35068719 Eh
Nuclear Repulsion 804.87613748 Eh
MP2 Energy -2830.33880756 Eh

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