GENERAL INFO

Title: Si_15_P_1_15_F_1_P_1_15_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488328
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2Si
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 H8 1.086121
C1 H9 1.087371
C1 N2 1.470755
C1 H10 1.087535
N2 H11 1.011027
N2 Si3 1.643138
Si3 F4 1.571013
Si3 N5 1.640327
N5 C6 1.463679
N5 C7 1.467009
C6 H12 1.089019
C6 H14 1.089590
C6 H13 1.089675
C7 H16 1.089730
C7 H15 1.087240
C7 H17 1.089254

Total SCF energy

Value Units
Total Energy -617.97152178 Eh
Nuclear Repulsion 404.82995436 Eh
Electronic Energy -1022.80147614 Eh
One Electron Energy -1641.95884083 Eh
Two Electron Energy 619.15736469 Eh
Potential Energy -1234.75075447 Eh
Kinetic Energy 616.77923269 Eh
Virial Ratio 2.00193309
MP2 Energy -618.64955954 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.74912 3.64371 -0.10541
y -6.91358 5.88790 -1.02568
z 0.86920 -0.77192 0.09728
μ [Debye] 2.63244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.97152178 Eh
Dispersion correction -0.01011147 Eh
Final Single Point Energy -618.65967101 Eh
Nuclear Repulsion 404.82995436 Eh
MP2 Energy -618.64955954 Eh

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