GENERAL INFO

Title: Se_38_P_1_38_F_1_P_1_38_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488135
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11FPSe
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
Se1 F2 1.726841
Se1 H8 1.466459
Se1 P3 2.267704
P3 C4 1.843517
P3 C6 1.843898
C4 H10 1.089759
C4 H9 1.091810
C4 C5 1.531000
C5 H13 1.089655
C5 H11 1.089813
C5 H12 1.088608
C6 H15 1.095453
C6 C7 1.522154
C6 H14 1.092495
C7 H16 1.088775
C7 H18 1.088984
C7 H17 1.087397

Total SCF energy

Value Units
Total Energy -2999.48615978 Eh
Nuclear Repulsion 689.44096902 Eh
Electronic Energy -3688.92712880 Eh
One Electron Energy -5521.03526507 Eh
Two Electron Energy 1832.10813628 Eh
Potential Energy -5994.81995765 Eh
Kinetic Energy 2995.33379787 Eh
Virial Ratio 2.00138628

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.25289 -9.94218 0.31072
y -26.36767 25.64224 -0.72543
z 17.81785 -18.05027 -0.23242
μ [Debye] 2.09111

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2999.48615978 Eh
Dispersion correction -0.0101667 Eh
Final Single Point Energy -2999.46891646 Eh
Nuclear Repulsion 689.44096902 Eh

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