GENERAL INFO

Title: Se_34_P_1_34_F_P_1_34_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488090
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2OSe
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
F1 Se2 1.826237
Se2 F3 1.830449
Se2 C4 1.893651
Se2 C12 1.891800
C4 C9 1.387483
C4 C5 1.387645
C5 C6 1.390349
C5 O10 1.354752
C6 C7 1.382096
C6 H17 1.081910
C7 C8 1.389021
C7 H18 1.081701
C8 H19 1.080918
C8 C9 1.382725
C9 H20 1.082261
O10 C11 1.354827
C11 C16 1.390460
C11 C12 1.386751
C12 C13 1.387121
C13 H21 1.082187
C13 C14 1.382113
C14 H22 1.080816
C14 C15 1.389198
C15 C16 1.381967
C15 H23 1.081554
C16 H24 1.081841

Total SCF energy

Value Units
Total Energy -3135.88572778 Eh
Nuclear Repulsion 1580.11083839 Eh
Electronic Energy -4715.99656618 Eh
One Electron Energy -7492.97773353 Eh
Two Electron Energy 2776.98116736 Eh
Potential Energy -6264.89945176 Eh
Kinetic Energy 3129.01372398 Eh
Virial Ratio 2.00219622

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.67228 5.54356 -0.12873
y 22.50312 -21.70157 0.80156
z -6.74897 6.72068 -0.02828
μ [Debye] 2.06476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3135.88572778 Eh
Dispersion correction -0.01824258 Eh
Final Single Point Energy -3135.86029473 Eh
Nuclear Repulsion 1580.11083839 Eh

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