GENERAL INFO

Title: Se_11_P_1_11_O_P_1_11_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487793
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3OSe
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
O1 Se2 1.620884
Se2 C7 1.926575
Se2 C3 2.006811
C3 F6 1.333012
C3 F4 1.328539
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 1.387878
C10 H15 1.081881
C11 C12 1.386256
C11 H16 1.081618
C12 H17 1.083339

Total SCF energy

Value Units
Total Energy -3043.60163307 Eh
Nuclear Repulsion 1118.13079831 Eh
Electronic Energy -4161.73243138 Eh
One Electron Energy -6452.73402391 Eh
Two Electron Energy 2291.00159254 Eh
Potential Energy -6081.41166609 Eh
Kinetic Energy 3037.81003302 Eh
Virial Ratio 2.00190651

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.90732 23.74202 -1.16530
y -4.23718 3.08753 -1.14965
z 8.26643 -8.34172 -0.07529
μ [Debye] 4.16520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3043.60163307 Eh
Dispersion correction -0.01074129 Eh
Final Single Point Energy -3043.57036163 Eh
Nuclear Repulsion 1118.13079831 Eh

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