/semi_empirico/pm3/SH2 opt_se-met_2SH

Title:	/semi_empirico/pm3/SH2 opt_se-met_2SH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101863
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H8SeS2
Calculation type:	Geometry optimization
Method:	PM3

JOB |

Atomic coordinates [Å]

13
/semi_empirico/pm3/SH2 opt_se-met_2SH
Se	-0.000046	-0.000006	-0.062566
C	-0.000006	-1.505175	1.268517
H	-0.897944	-1.426971	1.878598
H	-0.000531	-2.433369	0.699614
H	0.898515	-1.427491	1.877813
C	-0.000018	1.505143	1.268541
H	0.898054	1.427046	1.878438
H	0.000271	2.433346	0.699652
H	-0.898405	1.427332	1.878018
S	2.086879	0.000900	-0.813826
H	1.810690	-0.004575	-2.097079
S	-2.087008	-0.000896	-0.813730
H	-1.810872	0.004589	-2.096995

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	C6	2.009308
Se1	S12	2.218030
Se1	S10	2.218028
Se1	C2	2.009307
C2	H5	1.088401
C2	H4	1.088667
C2	H3	1.088397
C6	H7	1.088396
C6	H8	1.088667
C6	H9	1.088401
S10	H11	1.312649
S12	H13	1.312650

Total SCF energy

	Value	Units
Total Energy	-34.10187297	Eh
Nuclear Repulsion	86.04919063	Eh
Electronic Energy	-120.15106360	Eh
One Electron Energy	-218.99408516	Eh
Two Electron Energy	98.84302156	Eh
Potential Energy
Kinetic Energy
Virial Ratio

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00045	-0.00084	-0.00039
y	-0.00015	0.00029	0.00014
z	16.95970	-31.82462	-14.86493
μ [Debye]			37.78364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-34.10187297	Eh
Final Single Point Energy	-34.13283527	Eh
Nuclear Repulsion	86.04919063	Eh

Report data

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