GENERAL INFO

Title: Se_5_P_1_5_F_1_P_1_5_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488208
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FSe
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 1

Bond distances

Atom1 Atom2 Distance
C1 H12 1.088809
C1 H10 1.091099
C1 H11 1.089630
C1 Se2 1.927416
Se2 C4 1.866099
Se2 F3 1.714568
C4 C9 1.395787
C4 C5 1.395757
C5 C6 1.384842
C5 H13 1.083591
C6 C7 1.386929
C6 H14 1.080761
C7 C8 1.392437
C7 H15 1.081579
C8 C9 1.380260
C8 H16 1.080933
C9 H17 1.081887

Total SCF energy

Value Units
Total Energy -2770.95072435 Eh
Nuclear Repulsion 720.10151809 Eh
Electronic Energy -3491.05224244 Eh
One Electron Energy -5261.38138710 Eh
Two Electron Energy 1770.32914466 Eh
Potential Energy -5539.30854979 Eh
Kinetic Energy 2768.35782544 Eh
Virial Ratio 2.00093662
MP2 Energy -2771.93483107 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.67061 16.79473 0.12412
y 12.48002 -11.99079 0.48923
z 7.27487 -6.15851 1.11635
μ [Debye] 3.11408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2770.95072435 Eh
Dispersion correction -0.01443224 Eh
Final Single Point Energy -2771.94926331 Eh
Nuclear Repulsion 720.10151809 Eh
MP2 Energy -2771.93483107 Eh

Report data Creative Commons License
This HTML file Creative Commons License