/semi_empirico/pm3/intermediario_OH opt_intermediario_OH

Title:	/semi_empirico/pm3/intermediario_OH opt_intermediario_OH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101867
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H7OSe
Calculation type:	Geometry optimization
Method:	PM3

JOB |

Atomic coordinates [Å]

11
/semi_empirico/pm3/intermediario_OH opt_intermediario_OH
Se	0.000108	-0.068012	-0.400258
O	-0.000693	-1.522291	0.655369
C	-1.544948	0.863739	0.443981
H	-1.504413	1.896744	0.092567
H	-2.446537	0.363069	0.084988
H	-1.485354	0.814119	1.531843
C	1.545738	0.862371	0.444438
H	1.506210	1.895418	0.093033
H	1.485792	0.812783	1.532282
H	2.446991	0.360918	0.085693
H	-0.000976	-2.338863	0.172234

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Se1	O2	1.797019
Se1	C7	1.992008
Se1	C3	1.992008
O2	H11	0.948794
C3	H6	1.090622
C3	H4	1.091895
C3	H5	1.091975
C7	H9	1.090622
C7	H8	1.091895
C7	H10	1.091975

Total SCF energy

	Value	Units
Total Energy	-30.39557777	Eh
Nuclear Repulsion	63.35781799	Eh
Electronic Energy	-93.75339575	Eh
One Electron Energy	-164.52055453	Eh
Two Electron Energy	70.76715878	Eh
Potential Energy
Kinetic Energy
Virial Ratio

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00094	-0.00283	-0.00377
y	4.29319	-16.09139	-11.79819
z	19.16083	-28.99809	-9.83726
μ [Debye]			39.04529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-30.39557777	Eh
Final Single Point Energy	-30.3999082	Eh
Nuclear Repulsion	63.35781799	Eh

Report data

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