GENERAL INFO

Title: Se_17_P_1_17_F_P_1_17_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487863
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2Se
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 Se6 1.819935
N1 H14 1.018141
N1 C2 1.477712
C2 C3 1.531713
C2 C5 1.525712
C2 C4 1.529858
C3 H15 1.090813
C3 H17 1.090903
C3 H16 1.091486
C4 H19 1.090248
C4 H20 1.089705
C4 H18 1.092457
C5 H21 1.088273
C5 H23 1.090271
C5 H22 1.090450
Se6 F7 1.835535
Se6 N9 1.821179
Se6 F8 1.834137
N9 C10 1.478268
N9 H24 1.017922
C10 C11 1.525986
C10 C13 1.531293
C10 C12 1.530076
C11 H26 1.088320
C11 H25 1.090557
C11 H27 1.089490
C12 H28 1.089767
C12 H30 1.090218
C12 H29 1.092594
C13 H32 1.090801
C13 H31 1.090861
C13 H33 1.091714

Total SCF energy

Value Units
Total Energy -3025.22926358 Eh
Nuclear Repulsion 1445.03602213 Eh
Electronic Energy -4470.26528571 Eh
One Electron Energy -7073.95075325 Eh
Two Electron Energy 2603.68546755 Eh
Potential Energy -6047.30915241 Eh
Kinetic Energy 3022.07988883 Eh
Virial Ratio 2.00104212
MP2 Energy -3026.75111723 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.57826 0.58038 0.00212
y 3.83597 -3.73222 0.10376
z 11.08267 -10.77721 0.30546
μ [Debye] 0.82000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3025.22926358 Eh
Dispersion correction -0.02344332 Eh
Final Single Point Energy -3026.77456055 Eh
Nuclear Repulsion 1445.03602213 Eh
MP2 Energy -3026.75111723 Eh

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