Si_3_P_1_3_F_P_1_3_F_sp_orca

Title:	Si_3_P_1_3_F_P_1_3_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488654
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6F2Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
Si_3_P_1_3_F_P_1_3_F_sp_orca
C	-1.638445	0.931878	-0.077948
Si	-0.002516	0.055219	0.003235
F	-0.033271	-0.999469	1.222446
F	0.187101	-0.829888	-1.331977
C	1.456716	1.188164	0.205356
H	-2.473915	0.233346	-0.031109
H	-1.737563	1.499460	-1.003950
H	-1.754042	1.635819	0.747289
H	1.303119	1.885990	1.029872
H	2.377658	0.641327	0.407640
H	1.620861	1.783895	-0.693566

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	1.612386
C5	H9	1.091045
C5	H11	1.090825
C5	H10	1.089993

Total SCF energy

	Value	Units
Total Energy	-568.36439277	Eh
Nuclear Repulsion	254.83001921	Eh
Electronic Energy	-823.19441198	Eh
One Electron Energy	-1294.00031252	Eh
Two Electron Energy	470.80590055	Eh
Potential Energy	-1135.75172423	Eh
Kinetic Energy	567.38733146	Eh
Virial Ratio	2.00172204
MP2 Energy	-568.87965191	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76522	0.68879	-0.07643
y	8.89679	-7.89569	1.00110
z	0.52927	-0.47015	0.05912
μ [Debye]			2.55641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-568.36439277	Eh
Dispersion correction	-0.00569117	Eh
Final Single Point Energy	-568.88534308	Eh
Nuclear Repulsion	254.83001921	Eh
MP2 Energy	-568.87965191	Eh

Report data

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