GENERAL INFO

Title: Si_5_P_1_5_F_1_P_1_5_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488698
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FSi
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 H10 1.089441
C1 H12 1.094068
C1 Si2 1.824692
C1 H11 1.091747
Si2 F3 1.577436
Si2 C4 1.777954
C4 C5 1.408221
C4 C9 1.408416
C5 H13 1.083289
C5 C6 1.379292
C6 C7 1.391293
C6 H14 1.080856
C7 H15 1.081912
C7 C8 1.391544
C8 H16 1.080811
C8 C9 1.379090
C9 H17 1.082408

Total SCF energy

Value Units
Total Energy -659.49732813 Eh
Nuclear Repulsion 482.70309560 Eh
Electronic Energy -1142.20042374 Eh
One Electron Energy -1850.45880784 Eh
Two Electron Energy 708.25838410 Eh
Potential Energy -1317.73503175 Eh
Kinetic Energy 658.23770361 Eh
Virial Ratio 2.00191363
MP2 Energy -660.26235324 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.25489 3.10959 0.85471
y 6.58470 -5.81081 0.77389
z -2.70779 2.35784 -0.34995
μ [Debye] 3.06273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -659.49732813 Eh
Dispersion correction -0.01399177 Eh
Final Single Point Energy -660.27634501 Eh
Nuclear Repulsion 482.7030956 Eh
MP2 Energy -660.26235324 Eh

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