GENERAL INFO

Title: Si_20_P_1_20_F_1_P_1_20_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488400
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
N1 H9 1.013383
N1 Si4 1.640515
N1 C2 1.475286
C2 H11 1.091211
C2 H10 1.090299
C2 C3 1.514434
C3 H13 1.090130
C3 H14 1.088872
C3 H12 1.089154
Si4 F5 1.569950
Si4 N6 1.639501
N6 C7 1.480631
N6 H15 1.012540
C7 H17 1.090091
C7 H16 1.089241
C7 C8 1.514227
C8 H20 1.089054
C8 H19 1.089196
C8 H18 1.090565

Total SCF energy

Value Units
Total Energy -657.17559200 Eh
Nuclear Repulsion 472.96203609 Eh
Electronic Energy -1130.13762809 Eh
One Electron Energy -1829.32828937 Eh
Two Electron Energy 699.19066127 Eh
Potential Energy -1313.03961213 Eh
Kinetic Energy 655.86402013 Eh
Virial Ratio 2.00199976
MP2 Energy -657.94392572 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.25482 -0.07641 -0.33123
y -10.53463 9.91385 -0.62078
z -5.22465 5.03733 -0.18732
μ [Debye] 1.85076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -657.175592 Eh
Dispersion correction -0.01132338 Eh
Final Single Point Energy -657.9552491 Eh
Nuclear Repulsion 472.96203609 Eh
MP2 Energy -657.94392572 Eh

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