Si_3_R_1_3_R_1_3_sp_orca

Title:	Si_3_R_1_3_R_1_3_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488659
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6Si
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
Si_3_R_1_3_R_1_3_sp_orca
C	-1.793743	0.043894	-0.070885
Si	0.000024	0.000599	-0.000423
C	1.793714	-0.044753	0.071566
H	-2.137086	-0.158862	-1.117814
H	-2.161633	1.052712	0.247970
H	-2.218330	-0.735550	0.612510
H	2.207395	0.980007	-0.110981
H	2.122872	-0.399925	1.081782
H	2.186467	-0.744820	-0.709804

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.795672
C1	H5	1.120145
C1	H6	1.120195
C1	H4	1.120292
Si2	C3	1.795707
C3	H7	1.120084
C3	H8	1.120281
C3	H9	1.120218

Total SCF energy

	Value	Units
Total Energy	-367.97848529	Eh
Nuclear Repulsion	97.62674209	Eh
Electronic Energy	-465.60522738	Eh
One Electron Energy	-684.81638048	Eh
Two Electron Energy	219.21115310	Eh
Potential Energy	-735.32866227	Eh
Kinetic Energy	367.35017698	Eh
Virial Ratio	2.00171038
MP2 Energy	-368.20315737	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00030	0.00031	0.00001
y	-0.00607	0.00611	0.00004
z	0.00346	-0.00372	-0.00026
μ [Debye]			0.00067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-367.97848529	Eh
Dispersion correction	-0.00465768	Eh
Final Single Point Energy	-368.20781504	Eh
Nuclear Repulsion	97.62674209	Eh
MP2 Energy	-368.20315737	Eh

Report data

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