GENERAL INFO

Title: Se_38_P_1_38_F_P_1_38_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488139
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11F2PSe
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 0

Bond distances

Atom1 Atom2 Distance
Se1 P4 2.327070
Se1 F2 1.843320
Se1 H9 1.457738
Se1 F3 1.833439
P4 C7 1.851852
P4 C5 1.853563
C5 C6 1.520806
C5 H10 1.095061
C5 H11 1.088951
C6 H12 1.090233
C6 H14 1.089284
C6 H13 1.090454
C7 H15 1.089648
C7 H16 1.095436
C7 C8 1.523323
C8 H17 1.090089
C8 H18 1.090153
C8 H19 1.087100

Total SCF energy

Value Units
Total Energy -3099.76248041 Eh
Nuclear Repulsion 859.94072716 Eh
Electronic Energy -3959.70320757 Eh
One Electron Energy -6020.68299957 Eh
Two Electron Energy 2060.97979200 Eh
Potential Energy -6196.90508349 Eh
Kinetic Energy 3097.14260308 Eh
Virial Ratio 2.00084590
MP2 Energy -3100.77172541 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.31759 2.08907 -0.22852
y -28.09125 27.09379 -0.99747
z -4.47960 4.26726 -0.21234
μ [Debye] 2.65645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3099.76248041 Eh
Dispersion correction -0.01611224 Eh
Final Single Point Energy -3100.78783765 Eh
Nuclear Repulsion 859.94072716 Eh
MP2 Energy -3100.77172541 Eh

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