Si_10_R_1_10_R_1_10_sp_orca

Title:	Si_10_R_1_10_R_1_10_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488277
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
Si_10_R_1_10_R_1_10_sp_orca
F	2.993978	-0.470257	-1.171378
Si	1.573549	-0.277256	-0.622178
C	-0.041890	-0.013813	0.006969
C	-0.939845	-1.118928	0.077379
C	-2.188005	-0.855255	0.584493
C	-2.529550	0.437905	1.002801
C	-1.625842	1.505451	0.922471
C	-0.360657	1.313048	0.425777
H	-0.681447	-2.120382	-0.244016
H	-2.907026	-1.662074	0.657471
H	-3.522187	0.617647	1.399228
H	-1.915867	2.495947	1.251239
H	0.332556	2.143675	0.366324

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	Si2	1.535086
Si2	C3	1.753531
C3	C4	1.425679
C3	C8	1.427436
C4	H9	1.083039
C4	C5	1.372804
C5	H10	1.083178
C5	C6	1.401391
C6	H11	1.083877
C6	C7	1.400998
C7	H12	1.083183
C7	C8	1.372741
C8	H13	1.083522

Total SCF energy

	Value	Units
Total Energy	-619.10867282	Eh
Nuclear Repulsion	378.86431076	Eh
Electronic Energy	-997.97298357	Eh
One Electron Energy	-1577.25391251	Eh
Two Electron Energy	579.28092894	Eh
Potential Energy	-1237.08078861	Eh
Kinetic Energy	617.97211579	Eh
Virial Ratio	2.00183917
MP2 Energy	-619.77042286	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-11.02002	11.47108	0.45105
y	1.83512	-1.95315	-0.11803
z	4.33889	-4.52323	-0.18433
μ [Debye]			1.27435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-619.10867282	Eh
Dispersion correction	-0.01129061	Eh
Final Single Point Energy	-619.78171347	Eh
Nuclear Repulsion	378.86431076	Eh
MP2 Energy	-619.77042286	Eh

Report data

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