GENERAL INFO

Title: C_13_P_1_13_F_P_1_13_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486831
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6F2N2
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 H8 1.003743
N1 H7 1.003272
N1 C2 1.394854
C2 F4 1.363740
C2 F3 1.383429
C2 N5 1.405517
N5 H9 1.009614
N5 C6 1.451559
C6 H12 1.094130
C6 H11 1.087002
C6 H10 1.088409

Total SCF energy

Value Units
Total Energy -388.18405248 Eh
Nuclear Repulsion 277.42734113 Eh
Electronic Energy -665.61139361 Eh
One Electron Energy -1085.44346412 Eh
Two Electron Energy 419.83207051 Eh
Potential Energy -775.51499119 Eh
Kinetic Energy 387.33093871 Eh
Virial Ratio 2.00220254
MP2 Energy -388.84662277 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.46017 3.51061 0.05044
y 5.95240 -4.99532 0.95708
z 1.79812 -1.04303 0.75509
μ [Debye] 3.10131

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -388.18405248 Eh
Dispersion correction -0.00431278 Eh
Final Single Point Energy -388.85093555 Eh
Nuclear Repulsion 277.42734113 Eh
MP2 Energy -388.84662277 Eh

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