GENERAL INFO

Title: Si_17_P_1_17_F_P_1_17_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488355
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2Si
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 Si6 1.701316
N1 C2 1.463618
N1 H14 1.010442
C2 C4 1.531768
C2 C3 1.529647
C2 C5 1.526203
C3 H15 1.090912
C3 H17 1.091144
C3 H16 1.092525
C4 H19 1.090345
C4 H20 1.091654
C4 H18 1.092096
C5 H21 1.091279
C5 H23 1.088948
C5 H22 1.090541
Si6 F8 1.616398
Si6 N9 1.699568
Si6 F7 1.615081
N9 C10 1.461003
N9 H24 1.010257
C10 C12 1.529657
C10 C13 1.525379
C10 C11 1.531141
C11 H25 1.090436
C11 H26 1.091650
C11 H27 1.092101
C12 H28 1.092506
C12 H30 1.090776
C12 H29 1.090700
C13 H32 1.091624
C13 H31 1.090659
C13 H33 1.089812

Total SCF energy

Value Units
Total Energy -913.95034399 Eh
Nuclear Repulsion 1078.40476370 Eh
Electronic Energy -1992.35510770 Eh
One Electron Energy -3400.77808174 Eh
Two Electron Energy 1408.42297404 Eh
Potential Energy -1825.96949650 Eh
Kinetic Energy 912.01915251 Eh
Virial Ratio 2.00211749
MP2 Energy -915.23889075 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.01730 -0.03100 -0.01370
y -1.66391 1.57989 -0.08402
z -22.01990 20.95499 -1.06490
μ [Debye] 2.71540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -913.95034399 Eh
Dispersion correction -0.02284298 Eh
Final Single Point Energy -915.26173373 Eh
Nuclear Repulsion 1078.4047637 Eh
MP2 Energy -915.23889075 Eh

Report data Creative Commons License
This HTML file Creative Commons License