GENERAL INFO

Title: Si_15_P_1_15_F_P_1_15_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488331
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2Si
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 H11 1.093533
C1 H10 1.091958
C1 H9 1.089493
C1 N2 1.446068
N2 H12 1.007028
N2 Si3 1.696887
Si3 F5 1.612212
Si3 F4 1.612497
Si3 N6 1.699044
N6 C8 1.444767
N6 C7 1.444848
C7 H13 1.095379
C7 H15 1.088393
C7 H14 1.095236
C8 H17 1.095447
C8 H16 1.087498
C8 H18 1.094753

Total SCF energy

Value Units
Total Energy -718.00204003 Eh
Nuclear Repulsion 526.92891073 Eh
Electronic Energy -1244.93095076 Eh
One Electron Energy -2038.79595103 Eh
Two Electron Energy 793.86500027 Eh
Potential Energy -1434.61798145 Eh
Kinetic Energy 716.61594142 Eh
Virial Ratio 2.00193423
MP2 Energy -718.82538529 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.34585 3.42963 0.08377
y 13.59985 -12.61185 0.98799
z 3.83364 -3.40623 0.42740
μ [Debye] 2.74447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -718.00204003 Eh
Dispersion correction -0.01087002 Eh
Final Single Point Energy -718.83625531 Eh
Nuclear Repulsion 526.92891073 Eh
MP2 Energy -718.82538529 Eh

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