TMS+_gas_opt

Title:	TMS+_gas_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330900
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	C3H9Si
Calculation type:	Geometry optimization
Method:	DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

13
TMS+_gas_opt
C	-1.547022	-0.894777	-0.384062
Si	-0.000283	-0.000345	-0.000375
C	1.596568	-0.888925	-0.009082
C	-0.049645	1.783681	0.392954
H	-2.436235	-0.262593	-0.320553
H	-1.482469	-1.325656	-1.394105
H	-1.659748	-1.751158	0.296323
H	2.296485	-0.392063	-0.696072
H	2.059517	-0.820432	0.986549
H	1.501629	-1.941557	-0.287291
H	-0.498934	2.334689	-0.446234
H	0.935794	2.202825	0.611231
H	-0.715657	1.956211	1.250818

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H5	1.092881
C1	H7	1.099554
C1	H6	1.100005
C1	Si2	1.827464
Si2	C4	1.827537
Si2	C3	1.827453
C3	H8	1.099414
C3	H9	1.100134
C3	H10	1.092908
C4	H12	1.092894
C4	H13	1.099668
C4	H11	1.099867

Total SCF energy

	Value	Units
Total Energy	-408.91739426	Eh
Nuclear Repulsion	166.41774712	Eh
Electronic Energy	-575.33514138	Eh
One Electron Energy	-882.16776049	Eh
Two Electron Energy	306.83261910	Eh
Potential Energy	-816.20921124	Eh
Kinetic Energy	407.29181698	Eh
Virial Ratio	2.00399119

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00138	-0.00176	-0.00038
y	0.00138	-0.00200	-0.00062
z	0.00204	-0.00237	-0.00033
μ [Debye]			0.00203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-408.91739426	Eh
Final Single Point Energy	-408.91383986
Nuclear Repulsion	166.41774712	Eh

Report data

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