GENERAL INFO

Title: Se_23_P_1_23_F_P_1_23_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487947
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2Se
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
N1 H12 1.011630
N1 H13 1.011363
N1 Se2 1.793896
Se2 N5 1.843087
Se2 F3 1.827844
Se2 F4 1.803718
N5 C6 1.418092
N5 H14 1.013712
C6 C7 1.390419
C6 C11 1.392240
C7 H15 1.080065
C7 C8 1.384898
C8 C9 1.387860
C8 H16 1.081946
C9 H17 1.081658
C9 C10 1.386298
C10 H18 1.081925
C10 C11 1.385898
C11 H19 1.084047

Total SCF energy

Value Units
Total Energy -2942.12631676 Eh
Nuclear Repulsion 1005.44905549 Eh
Electronic Energy -3947.57537225 Eh
One Electron Energy -6085.39655342 Eh
Two Electron Energy 2137.82118117 Eh
Potential Energy -5881.33218240 Eh
Kinetic Energy 2939.20586564 Eh
Virial Ratio 2.00099362
MP2 Energy -2943.39525342 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.96276 26.43938 -0.52338
y -3.66296 3.47495 -0.18802
z -1.78486 1.45256 -0.33231
μ [Debye] 1.64670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2942.12631676 Eh
Dispersion correction -0.01538542 Eh
Final Single Point Energy -2943.41063884 Eh
Nuclear Repulsion 1005.44905549 Eh
MP2 Energy -2943.39525342 Eh

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