Si_3_P_1_3_F_P_1_3_F_opt_orca

Title:	Si_3_P_1_3_F_P_1_3_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488653
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6F2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
Si_3_P_1_3_F_P_1_3_F_opt_orca
C	-1.575336	0.202274	-0.121329
Si	0.060592	-0.674385	-0.040146
F	0.029838	-1.729073	1.179066
F	0.250209	-1.559491	-1.375358
C	1.519825	0.458560	0.161975
H	-2.410806	-0.496258	-0.074490
H	-1.674454	0.769856	-1.047331
H	-1.690933	0.906215	0.703908
H	1.366228	1.156387	0.986491
H	2.440767	-0.088277	0.364259
H	1.683970	1.054291	-0.736947

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.857790
C1	H8	1.090831
C1	H7	1.090621
C1	H6	1.090023
Si2	C5	1.858434
Si2	F4	1.613121
Si2	F3	1.612387
C5	H9	1.091046
C5	H11	1.090825
C5	H10	1.089993

Total SCF energy

	Value	Units
Total Energy	-568.27021443	Eh
Nuclear Repulsion	254.77312790	Eh
Electronic Energy	-823.04334233	Eh
One Electron Energy	-1293.50754417	Eh
Two Electron Energy	470.46420184	Eh
Potential Energy	-1133.93799110	Eh
Kinetic Energy	565.66777667	Eh
Virial Ratio	2.00460065

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76522	0.69621	-0.06901
y	8.89679	-7.99626	0.90052
z	0.52927	-0.47625	0.05301
μ [Debye]			2.29961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-568.27021443	Eh
Dispersion correction	-0.00388839	Eh
Final Single Point Energy	-568.26104402	Eh
Nuclear Repulsion	254.7731279	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License