GENERAL INFO

Title: Se_15_P_1_15_F_P_1_15_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487838
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2Se
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.448003
C1 H11 1.089926
C1 H10 1.092022
C1 H9 1.086133
N2 H12 1.009807
N2 Se3 1.804006
Se3 F5 1.831553
Se3 F4 1.819624
Se3 N6 1.821533
N6 C8 1.447907
N6 C7 1.450756
C7 H15 1.091471
C7 H14 1.087960
C7 H13 1.096666
C8 H18 1.086748
C8 H16 1.094493
C8 H17 1.091601

Total SCF energy

Value Units
Total Energy -2829.07896008 Eh
Nuclear Repulsion 804.89754682 Eh
Electronic Energy -3633.97650690 Eh
One Electron Energy -5534.68427804 Eh
Two Electron Energy 1900.70777114 Eh
Potential Energy -5653.45347031 Eh
Kinetic Energy 2824.37451023 Eh
Virial Ratio 2.00166566

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.01736 7.01963 0.00227
y 2.71979 -2.52133 0.19846
z 14.96818 -14.59853 0.36966
μ [Debye] 1.06646

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2829.07896008 Eh
Dispersion correction -0.00924293 Eh
Final Single Point Energy -2829.03819159 Eh
Nuclear Repulsion 804.89754682 Eh

Report data Creative Commons License
This HTML file Creative Commons License