GENERAL INFO

Title: Se_27_P_1_27_F_P_1_27_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487995
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6F2N2Se
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
N1 H10 1.010449
N1 H11 1.009793
N1 Se2 1.791321
Se2 F3 1.804617
Se2 N5 1.828048
Se2 F4 1.807848
N5 C9 1.375495
N5 C6 1.379586
C6 C7 1.360878
C6 H12 1.075667
C7 H13 1.077634
C7 C8 1.421658
C8 C9 1.361365
C8 H14 1.077688
C9 H15 1.074715

Total SCF energy

Value Units
Total Energy -2864.91368674 Eh
Nuclear Repulsion 829.05625275 Eh
Electronic Energy -3693.96993949 Eh
One Electron Energy -5629.53952697 Eh
Two Electron Energy 1935.56958748 Eh
Potential Energy -5727.12077891 Eh
Kinetic Energy 2862.20709217 Eh
Virial Ratio 2.00094563
MP2 Energy -2866.01861915 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.98639 -16.76080 -0.77441
y -8.40180 8.19974 -0.20206
z 2.78690 -2.68585 0.10105
μ [Debye] 2.05045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2864.91368674 Eh
Dispersion correction -0.01179354 Eh
Final Single Point Energy -2866.03041269 Eh
Nuclear Repulsion 829.05625275 Eh
MP2 Energy -2866.01861915 Eh

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