GENERAL INFO

Title: Si_27_P_1_27_F_P_1_27_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488487
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6F2N2Si
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
N1 H10 1.005477
N1 H11 1.005394
N1 Si2 1.687962
Si2 F3 1.600513
Si2 F4 1.602704
Si2 N5 1.733085
N5 C9 1.380371
N5 C6 1.379897
C6 C7 1.361222
C6 H12 1.077105
C7 C8 1.422094
C7 H13 1.077727
C8 H14 1.077764
C8 C9 1.361228
C9 H15 1.077496

Total SCF energy

Value Units
Total Energy -753.63907869 Eh
Nuclear Repulsion 552.95418072 Eh
Electronic Energy -1306.59325940 Eh
One Electron Energy -2138.19126878 Eh
Two Electron Energy 831.59800937 Eh
Potential Energy -1505.80103571 Eh
Kinetic Energy 752.16195702 Eh
Virial Ratio 2.00196383
MP2 Energy -754.51227195 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.78279 -7.25597 -0.47318
y 4.98347 -4.40965 0.57382
z 5.03816 -4.31203 0.72613
μ [Debye] 2.64205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -753.63907869 Eh
Dispersion correction -0.01087728 Eh
Final Single Point Energy -754.52314923 Eh
Nuclear Repulsion 552.95418072 Eh
MP2 Energy -754.51227195 Eh

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