GENERAL INFO

Title: Se_6_P_1_6_F_1_P_1_6_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488219
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10FSe
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 1.720985
Se2 C3 1.869021
Se2 C9 1.892677
C3 C8 1.394645
C3 C4 1.396134
C4 H15 1.082285
C4 C5 1.381068
C5 H16 1.081008
C5 C6 1.392130
C6 C7 1.387461
C6 H17 1.081626
C7 C8 1.384926
C7 H18 1.080831
C8 H19 1.083460
C9 C10 1.392278
C9 C14 1.391559
C10 H20 1.082301
C10 C11 1.384120
C11 H21 1.080947
C11 C12 1.388987
C12 C13 1.387106
C12 H22 1.081351
C13 H23 1.081018
C13 C14 1.385917
C14 H24 1.082049

Total SCF energy

Value Units
Total Energy -2962.10139861 Eh
Nuclear Repulsion 1220.34089440 Eh
Electronic Energy -4182.44229301 Eh
One Electron Energy -6511.68905912 Eh
Two Electron Energy 2329.24676611 Eh
Potential Energy -5918.23944020 Eh
Kinetic Energy 2956.13804158 Eh
Virial Ratio 2.00201728

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.35831 0.54907 0.19076
y -12.81666 11.88419 -0.93247
z -20.20237 19.74380 -0.45858
μ [Debye] 2.68541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2962.10139861 Eh
Dispersion correction -0.0171715 Eh
Final Single Point Energy -2962.08106765 Eh
Nuclear Repulsion 1220.3408944 Eh

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