/funcionais/b2plyp/intermediario_O opt_intermediario_O

Title:	/funcionais/b2plyp/intermediario_O opt_intermediario_O
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101823
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H6OSe
Calculation type:	Geometry optimization
Method:	DFT ( RI-B2PLYP )

JOB |

Atomic coordinates [Å]

10
/funcionais/b2plyp/intermediario_O opt_intermediario_O
Se	0.000051	-0.203852	-0.343688
O	-0.000691	-1.588830	0.562569
C	-1.436819	0.875466	0.445572
H	-1.393324	1.889860	0.055012
H	-2.374599	0.400969	0.173078
H	-1.300167	0.854689	1.523296
C	1.437630	0.874211	0.445995
H	1.395129	1.888644	0.055428
H	1.300646	0.853549	1.523680
H	2.375077	0.398902	0.173772

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	C7	1.962767
Se1	O2	1.655133
Se1	C3	1.962767
C3	H6	1.086552
C3	H4	1.087853
C3	H5	1.085740
C7	H8	1.087853
C7	H9	1.086553
C7	H10	1.085740

Total SCF energy

	Value	Units
Total Energy	-2555.85000706	Eh
Nuclear Repulsion	295.16433863	Eh
Electronic Energy	-2851.01434569	Eh
One Electron Energy	-4140.23917298	Eh
Two Electron Energy	1289.22482730	Eh
Potential Energy	-5108.50365474	Eh
Kinetic Energy	2552.65364768	Eh
Virial Ratio	2.00125217
MP2 Energy	-2556.11851468	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MP2 RELAXED

	NUC	ELEC	TOTAL
x	0.00226	-0.00145	0.00081
y	7.44553	-5.70617	1.73936
z	6.68689	-7.04474	-0.35786
μ [Debye]			4.51369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2555.85000706	Eh
Final Single Point Energy	-2556.12289	Eh
Nuclear Repulsion	295.16433863	Eh
MP2 Energy	-2556.11851468	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License