GENERAL INFO

Title: Si_23_P_1_23_F_P_1_23_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488439
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2Si
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 H12 1.005081
N1 H13 1.005214
N1 Si2 1.691017
Si2 N5 1.711573
Si2 F4 1.608043
Si2 F3 1.604333
N5 C6 1.391212
N5 H14 1.008797
C6 C11 1.395325
C6 C7 1.395594
C7 C8 1.384593
C7 H15 1.082401
C8 C9 1.386943
C8 H16 1.082214
C9 H17 1.081035
C9 C10 1.386286
C10 H18 1.082167
C10 C11 1.383751
C11 H19 1.084332

Total SCF energy

Value Units
Total Energy -830.84678882 Eh
Nuclear Repulsion 707.41942335 Eh
Electronic Energy -1538.26621217 Eh
One Electron Energy -2549.82561056 Eh
Two Electron Energy 1011.55939838 Eh
Potential Energy -1660.01164456 Eh
Kinetic Energy 829.16485573 Eh
Virial Ratio 2.00202847
MP2 Energy -831.88469753 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.47847 -12.40538 0.07309
y -0.41975 0.35773 -0.06202
z 6.72958 -5.86635 0.86323
μ [Debye] 2.20764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.84678882 Eh
Dispersion correction -0.01462866 Eh
Final Single Point Energy -831.89932619 Eh
Nuclear Repulsion 707.41942335 Eh
MP2 Energy -831.88469753 Eh

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