GENERAL INFO

Title: Si_22_P_1_22_F_P_1_22_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488427
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
C1 H14 1.089918
C1 H16 1.090983
C1 C2 1.522524
C1 H15 1.090649
C2 N3 1.454157
C2 H18 1.092961
C2 H17 1.095229
N3 Si6 1.699637
N3 C4 1.453996
C4 H20 1.089945
C4 C5 1.522721
C4 H19 1.094694
C5 H21 1.091083
C5 H23 1.090872
C5 H22 1.090586
Si6 F8 1.613965
Si6 N9 1.700542
Si6 F7 1.615120
N9 C10 1.456263
N9 C12 1.452971
C10 C11 1.521843
C10 H25 1.090817
C10 H24 1.094638
C11 H26 1.091188
C11 H28 1.090949
C11 H27 1.089736
C12 H30 1.092231
C12 H29 1.094955
C12 C13 1.523118
C13 H32 1.090551
C13 H31 1.090603
C13 H33 1.091083

Total SCF energy

Value Units
Total Energy -913.92418644 Eh
Nuclear Repulsion 1082.75133143 Eh
Electronic Energy -1996.67551787 Eh
One Electron Energy -3409.33992986 Eh
Two Electron Energy 1412.66441200 Eh
Potential Energy -1825.92941576 Eh
Kinetic Energy 912.00522932 Eh
Virial Ratio 2.00210411
MP2 Energy -915.20808613 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.61431 -0.56248 0.05183
y -11.18460 10.50045 -0.68414
z -14.71822 13.84856 -0.86966
μ [Debye] 2.81560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -913.92418644 Eh
Dispersion correction -0.02203282 Eh
Final Single Point Energy -915.23011895 Eh
Nuclear Repulsion 1082.75133143 Eh
MP2 Energy -915.20808613 Eh

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