GENERAL INFO

Title: Se_21_P_1_21_F_P_1_21_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487922
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16F2N2Se
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 C2 1.455705
N1 H12 1.012426
N1 Se4 1.811663
C2 H13 1.086612
C2 H14 1.092508
C2 C3 1.521090
C3 H17 1.090440
C3 H15 1.090542
C3 H16 1.090957
Se4 N7 1.816699
Se4 F5 1.828156
Se4 F6 1.830491
N7 C10 1.457111
N7 C8 1.458086
C8 H19 1.092552
C8 C9 1.523113
C8 H18 1.092003
C9 H22 1.090856
C9 H20 1.090247
C9 H21 1.090393
C10 H23 1.095041
C10 C11 1.521698
C10 H24 1.089135
C11 H25 1.089420
C11 H27 1.090454
C11 H26 1.090284

Total SCF energy

Value Units
Total Energy -2946.77983673 Eh
Nuclear Repulsion 1174.68346509 Eh
Electronic Energy -4121.46330182 Eh
One Electron Energy -6429.69852167 Eh
Two Electron Energy 2308.23521984 Eh
Potential Energy -5887.83746058 Eh
Kinetic Energy 2941.05762384 Eh
Virial Ratio 2.00194563

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.15233 9.21846 0.06614
y 14.93105 -14.58552 0.34552
z 8.96648 -8.76626 0.20022
μ [Debye] 1.02888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2946.77983673 Eh
Dispersion correction -0.01566032 Eh
Final Single Point Energy -2946.73020578 Eh
Nuclear Repulsion 1174.68346509 Eh

Report data Creative Commons License
This HTML file Creative Commons License