GENERAL INFO

Title: Se_38_P_1_38_F_1_P_1_38_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488136
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11FPSe
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
Se1 F2 1.726841
Se1 H8 1.466459
Se1 P3 2.267704
P3 C4 1.843517
P3 C6 1.843897
C4 H10 1.089758
C4 H9 1.091810
C4 C5 1.531001
C5 H13 1.089655
C5 H11 1.089813
C5 H12 1.088609
C6 H15 1.095454
C6 C7 1.522155
C6 H14 1.092495
C7 H16 1.088774
C7 H18 1.088984
C7 H17 1.087397

Total SCF energy

Value Units
Total Energy -2999.81640102 Eh
Nuclear Repulsion 689.56863093 Eh
Electronic Energy -3689.38503195 Eh
One Electron Energy -5522.20734436 Eh
Two Electron Energy 1832.82231241 Eh
Potential Energy -5997.11228873 Eh
Kinetic Energy 2997.29588771 Eh
Virial Ratio 2.00084093
MP2 Energy -3000.67230517 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.25289 -9.86710 0.38579
y -26.36767 25.63849 -0.72918
z 17.81785 -18.10354 -0.28569
μ [Debye] 2.21902

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2999.81640102 Eh
Dispersion correction -0.01494553 Eh
Final Single Point Energy -3000.6872507 Eh
Nuclear Repulsion 689.56863093 Eh
MP2 Energy -3000.67230517 Eh

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