Me3SiH_gas_opt

Title:	Me3SiH_gas_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305298
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C3H10Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Me3SiH_gas_opt
C	-1.111519	-1.335828	0.415143
Si	-0.073946	-0.050117	-0.491373
C	1.756755	-0.314704	-0.126797
C	-0.595611	1.682690	0.034337
H	-2.175447	-1.205528	0.213513
H	-0.971862	-1.263379	1.495057
H	-0.844607	-2.350620	0.117920
H	-0.298718	-0.197166	-1.958143
H	2.380037	0.402402	-0.662408
H	2.084172	-1.313404	-0.418399
H	1.967072	-0.199314	0.937801
H	-1.649013	1.866086	-0.180093
H	-0.449161	1.828638	1.105809
H	-0.018153	2.450345	-0.482367

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	1.884511
C1	H6	1.091314
C1	H5	1.090677
C1	H7	1.090590
Si2	C3	1.885308
Si2	C4	1.884443
Si2	H8	1.491161
C3	H11	1.091291
C3	H10	1.090704
C3	H9	1.090688
C4	H13	1.091238
C4	H14	1.090750
C4	H12	1.090537

Total SCF energy

	Value	Units
Total Energy	-409.24633254	Eh
Nuclear Repulsion	174.64754408	Eh
Electronic Energy	-583.89387661	Eh
One Electron Energy	-908.14975423	Eh
Two Electron Energy	324.25587761	Eh
Potential Energy	-816.84908144	Eh
Kinetic Energy	407.60274890	Eh
Virial Ratio	2.00403232
Dispersion correction	-0.005448273	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21005	-0.17681	0.03324
y	0.14586	-0.12527	0.02059
z	1.41218	-1.20036	0.21182
μ [Debye]			0.54750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-409.24633254	Eh
Nuclear Repulsion	174.64754408	Eh
Dispersion correction	-0.005448273	Eh

Report data

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