GENERAL INFO

Title: Se_11_P_1_11_O_P_1_11_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487794
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3OSe
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
O1 Se2 1.620884
Se2 C7 1.926576
Se2 C3 2.006812
C3 F6 1.333012
C3 F4 1.328538
C3 F5 1.321252
C7 C8 1.385426
C7 C12 1.387286
C8 H13 1.082926
C8 C9 1.387041
C9 C10 1.387565
C9 H14 1.081747
C10 C11 1.387879
C10 H15 1.081881
C11 C12 1.386256
C11 H16 1.081618
C12 H17 1.083339

Total SCF energy

Value Units
Total Energy -3043.83573725 Eh
Nuclear Repulsion 1117.98355441 Eh
Electronic Energy -4161.81929166 Eh
One Electron Energy -6452.70835844 Eh
Two Electron Energy 2290.88906678 Eh
Potential Energy -6084.65945348 Eh
Kinetic Energy 3040.82371624 Eh
Virial Ratio 2.00099053
MP2 Energy -3045.20576923 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.90732 23.55222 -1.35510
y -4.23718 2.98464 -1.25254
z 8.26643 -8.41989 -0.15347
μ [Debye] 4.70657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3043.83573725 Eh
Dispersion correction -0.01549931 Eh
Final Single Point Energy -3045.22126854 Eh
Nuclear Repulsion 1117.98355441 Eh
MP2 Energy -3045.20576923 Eh

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