TMS_cation_gas_ex34_sp

Title:	TMS_cation_gas_ex34_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292178
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C3H9Si
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

13
TMS_cation_gas_ex34_sp
C	1.795003	0.275107	0.230700
Si	-0.001743	-0.000220	0.002803
C	-1.117060	1.429405	-0.260098
C	-0.675747	-1.703817	0.026325
H	2.113547	-0.100127	1.208941
H	2.368611	-0.300475	-0.502396
H	2.084825	1.321674	0.154339
H	-2.163905	1.148517	-0.360821
H	-0.818590	1.979561	-1.158535
H	-1.024640	2.143680	0.563849
H	0.070585	-2.458373	0.268955
H	-1.103912	-1.950534	-0.951600
H	-1.504135	-1.786084	0.735773

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	Si2	1.831949
C1	H5	1.095092
C1	H6	1.094418
C1	H7	1.088637
Si2	C4	1.832233
Si2	C3	1.832178
C3	H9	1.094963
C3	H10	1.094358
C3	H8	1.088544
C4	H12	1.095688
C4	H13	1.093760
C4	H11	1.088685

Total SCF energy

	Value	Units
Total Energy	-407.60782825	Eh
Nuclear Repulsion	166.16817972	Eh
Electronic Energy	-573.77600797	Eh
One Electron Energy	-881.18748829	Eh
Two Electron Energy	307.41148032	Eh
Potential Energy	-815.06732414	Eh
Kinetic Energy	407.45949589	Eh
Virial Ratio	2.00036404
DLPNO-CCSD(T) CCSD Energy	-408.33853956	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-408.36606455
T1 diagnostic	0.009793096

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02110	-0.02229	-0.00119
y	-0.00202	0.00009	-0.00192
z	-0.03909	0.03688	-0.00221
μ [Debye]			0.00804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-407.60782825	Eh
Final Single Point Energy	-408.38973113
Nuclear Repulsion	166.16817972	Eh
DLPNO-CCSD(T) CCSD Energy	-408.33853956	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-408.36606455

Report data

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