GENERAL INFO

Title: Se_32_P_1_32_F_1_P_1_32_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488063
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12FN2Se
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 1

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.728314
Se2 N3 1.827728
Se2 N9 1.736867
N3 C4 1.427121
N3 C8 1.428849
C4 H15 1.080062
C4 C5 1.327254
C5 H16 1.081959
C5 C6 1.493185
C6 H18 1.093237
C6 H17 1.096551
C6 C7 1.492730
C7 C8 1.326786
C7 H19 1.082063
C8 H20 1.082130
N9 C14 1.420282
N9 C10 1.424265
C10 H21 1.082279
C10 C11 1.323512
C11 C12 1.491605
C11 H22 1.081380
C12 H24 1.095548
C12 C13 1.490993
C12 H23 1.094797
C13 C14 1.325992
C13 H25 1.081644
C14 H26 1.079724

Total SCF energy

Value Units
Total Energy -2996.45259918 Eh
Nuclear Repulsion 1329.38339858 Eh
Electronic Energy -4325.83599776 Eh
One Electron Energy -6775.75038472 Eh
Two Electron Energy 2449.91438696 Eh
Potential Energy -5986.65079203 Eh
Kinetic Energy 2990.19819285 Eh
Virial Ratio 2.00209164

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.35505 -0.42818 -0.07313
y 8.58452 -7.62219 0.96233
z -21.07932 20.72130 -0.35802
μ [Debye] 2.61646

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2996.45259918 Eh
Dispersion correction -0.01784614 Eh
Final Single Point Energy -2996.41945986 Eh
Nuclear Repulsion 1329.38339858 Eh

Report data Creative Commons License
This HTML file Creative Commons License