GENERAL INFO

Title: Si_16_P_1_16_F_1_P_1_16_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488340
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
C1 N2 1.462692
C1 H10 1.088107
C1 H9 1.089799
C1 H11 1.090026
N2 C3 1.467502
N2 Si4 1.643423
C3 H12 1.087675
C3 H13 1.089961
C3 H14 1.089244
Si4 F5 1.573719
Si4 N6 1.643614
N6 C7 1.467856
N6 C8 1.464144
C7 H16 1.087025
C7 H17 1.089844
C7 H15 1.089599
C8 H20 1.089772
C8 H19 1.089937
C8 H18 1.087544

Total SCF energy

Value Units
Total Energy -657.14720849 Eh
Nuclear Repulsion 500.47102279 Eh
Electronic Energy -1157.61823128 Eh
One Electron Energy -1883.92655956 Eh
Two Electron Energy 726.30832828 Eh
Potential Energy -1313.00342183 Eh
Kinetic Energy 655.85621334 Eh
Virial Ratio 2.00196841
MP2 Energy -657.91818146 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.38188 0.32718 -0.05470
y 7.48256 -6.84321 0.63935
z -6.85972 6.27422 -0.58550
μ [Debye] 2.20795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -657.14720849 Eh
Dispersion correction -0.01251989 Eh
Final Single Point Energy -657.93070135 Eh
Nuclear Repulsion 500.47102279 Eh
MP2 Energy -657.91818146 Eh

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