GENERAL INFO

Title: Se_34_P_1_34_F_1_P_1_34_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488087
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FOSe
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 1

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.731004
Se2 C3 1.846566
Se2 C11 1.846668
C3 C8 1.403103
C3 C4 1.397891
C4 C5 1.390049
C4 O9 1.342479
C5 H16 1.081773
C5 C6 1.379162
C6 C7 1.396564
C6 H17 1.081424
C7 C8 1.373665
C7 H18 1.080268
C8 H19 1.083239
O9 C10 1.342398
C10 C11 1.397608
C10 C15 1.390156
C11 C12 1.402884
C12 C13 1.373776
C12 H20 1.083274
C13 H21 1.080282
C13 C14 1.396509
C14 C15 1.379129
C14 H22 1.081390
C15 H23 1.081766

Total SCF energy

Value Units
Total Energy -3035.97919582 Eh
Nuclear Repulsion 1372.92760004 Eh
Electronic Energy -4408.90679587 Eh
One Electron Energy -6916.57229702 Eh
Two Electron Energy 2507.66550116 Eh
Potential Energy -6065.64663432 Eh
Kinetic Energy 3029.66743850 Eh
Virial Ratio 2.00208332

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.10005 3.06241 -0.03764
y -21.82942 21.41229 -0.41713
z -3.73465 2.86540 -0.86926
μ [Debye] 2.45257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3035.97919582 Eh
Dispersion correction -0.01711063 Eh
Final Single Point Energy -3035.95772396 Eh
Nuclear Repulsion 1372.92760004 Eh

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