/funcionais/lpno/SH2 opt_se-met_2SH

Title:	/funcionais/lpno/SH2 opt_se-met_2SH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101816
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H8SeS2
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

13
/funcionais/lpno/SH2 opt_se-met_2SH
Se	-0.000034	-0.000001	-0.245417
C	-0.000363	-1.480979	1.038521
H	-0.904482	-1.408896	1.631489
H	-0.001393	-2.390306	0.446134
H	0.904557	-1.410107	1.630395
C	0.000331	1.480952	1.038548
H	0.904550	1.408962	1.631376
H	0.001147	2.390290	0.446178
H	-0.904491	1.409966	1.630561
S	2.517516	0.000150	-0.248915
H	2.531892	-0.002492	-1.592636
S	-2.517589	-0.000153	-0.248759
H	-2.532061	0.002486	-1.592479

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Se1	S10	2.517552
Se1	C6	1.960048
Se1	S12	2.517557
Se1	C2	1.960049
C2	H3	1.083623
C2	H4	1.085264
C2	H5	1.083613
C6	H7	1.083623
C6	H8	1.085264
C6	H9	1.083615
S10	H11	1.343800
S12	H13	1.343801

Total SCF energy

	Value	Units
Total Energy	-3275.34888296	Eh
Nuclear Repulsion	568.14399024	Eh
Electronic Energy	-3843.49287320	Eh
One Electron Energy	-5682.48951587	Eh
Two Electron Energy	1838.99664266	Eh
Potential Energy	-6550.34585178	Eh
Kinetic Energy	3274.99696882	Eh
Virial Ratio	2.00010745

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3275.34888296	Eh
Nuclear Repulsion	568.14399024	Eh

Report data

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