GENERAL INFO

Title: Se_32_P_1_32_F_P_1_32_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488066
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12F2N2Se
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
F1 Se2 1.816622
Se2 N10 1.835082
Se2 F9 1.815993
Se2 N3 1.835759
N3 C4 1.405436
N3 C8 1.401920
C4 C5 1.328417
C4 H16 1.079743
C5 H17 1.081963
C5 C6 1.496702
C6 H19 1.097170
C6 C7 1.496732
C6 H18 1.096338
C7 C8 1.328593
C7 H20 1.081822
C8 H21 1.079400
N10 C15 1.406206
N10 C11 1.402294
C11 C12 1.328363
C11 H22 1.079480
C12 H23 1.081777
C12 C13 1.496713
C13 C14 1.496465
C13 H24 1.095789
C13 H25 1.097317
C14 C15 1.328269
C14 H26 1.081897
C15 H27 1.079287

Total SCF energy

Value Units
Total Energy -3096.37652946 Eh
Nuclear Repulsion 1529.30800952 Eh
Electronic Energy -4625.68453898 Eh
One Electron Energy -7336.61386077 Eh
Two Electron Energy 2710.92932179 Eh
Potential Energy -6185.92517763 Eh
Kinetic Energy 3089.54864817 Eh
Virial Ratio 2.00220999

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.25809 -0.23769 0.02041
y 22.24728 -21.92113 0.32615
z -5.89786 5.81165 -0.08622
μ [Debye] 0.85905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3096.37652946 Eh
Dispersion correction -0.01872562 Eh
Final Single Point Energy -3096.33287474 Eh
Nuclear Repulsion 1529.30800952 Eh

Report data Creative Commons License
This HTML file Creative Commons License