GENERAL INFO

Title: C_38_P_1_38_F_1_P_1_38_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487152
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11FP
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 H8 1.084892
C1 F2 1.307476
C1 P3 1.650015
P3 C4 1.811698
P3 C6 1.812381
C4 H9 1.091746
C4 H10 1.092049
C4 C5 1.529135
C5 H12 1.088247
C5 H11 1.088396
C5 H13 1.088881
C6 C7 1.525341
C6 H14 1.092584
C6 H15 1.092401
C7 H18 1.088814
C7 H17 1.088716
C7 H16 1.088008

Total SCF energy

Value Units
Total Energy -637.00081659 Eh
Nuclear Repulsion 388.23571083 Eh
Electronic Energy -1025.23652742 Eh
One Electron Energy -1633.34768191 Eh
Two Electron Energy 608.11115450 Eh
Potential Energy -1272.96699999 Eh
Kinetic Energy 635.96618340 Eh
Virial Ratio 2.00162687
MP2 Energy -637.66164145 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.53205 -3.03023 0.50182
y -10.70330 9.75353 -0.94976
z -4.45056 4.26334 -0.18723
μ [Debye] 2.77152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -637.00081659 Eh
Dispersion correction -0.01107571 Eh
Final Single Point Energy -637.67271716 Eh
Nuclear Repulsion 388.23571083 Eh
MP2 Energy -637.66164145 Eh

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