GENERAL INFO

Title: Si_32_P_1_32_F_1_P_1_32_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488556
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12FN2Si
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
F1 Si2 1.571429
Si2 N3 1.655214
Si2 N9 1.654944
N3 C4 1.426763
N3 C8 1.428962
C4 H15 1.081220
C4 C5 1.323970
C5 H16 1.081588
C5 C6 1.492239
C6 H17 1.093892
C6 H18 1.095746
C6 C7 1.492895
C7 C8 1.323359
C7 H19 1.081443
C8 H20 1.080641
N9 C10 1.428578
N9 C14 1.426541
C10 H21 1.080718
C10 C11 1.323535
C11 H22 1.081418
C11 C12 1.493032
C12 H24 1.095599
C12 C13 1.492028
C12 H23 1.094006
C13 H25 1.081561
C13 C14 1.323739
C14 H26 1.081262

Total SCF energy

Value Units
Total Energy -885.07802334 Eh
Nuclear Repulsion 966.26898901 Eh
Electronic Energy -1851.34701235 Eh
One Electron Energy -3114.19998129 Eh
Two Electron Energy 1262.85296894 Eh
Potential Energy -1768.29131189 Eh
Kinetic Energy 883.21328854 Eh
Virial Ratio 2.00211131
MP2 Energy -886.30510975 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.09838 -0.08544 0.01294
y 9.07698 -8.77456 0.30242
z 6.46819 -6.26541 0.20278
μ [Debye] 0.92609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.07802334 Eh
Dispersion correction -0.02182063 Eh
Final Single Point Energy -886.32693038 Eh
Nuclear Repulsion 966.26898901 Eh
MP2 Energy -886.30510975 Eh

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