/funcionais/lpno/OH2 opt_se-met_2OH

Title:	/funcionais/lpno/OH2 opt_se-met_2OH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101822
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H8O2Se
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

13
/funcionais/lpno/OH2 opt_se-met_2OH
Se	-0.000038	0.000024	-0.349573
C	-0.000215	-1.481421	0.910307
H	-0.909000	-1.404547	1.496110
H	-0.000373	-2.396477	0.325395
H	0.908621	-1.404810	1.496062
C	0.000204	1.481469	0.910307
H	0.909020	1.404599	1.496062
H	0.000325	2.396525	0.325395
H	-0.908601	1.404854	1.496110
O	1.962116	-0.000200	-0.205893
H	2.309511	-0.000405	-1.103124
O	-1.962187	0.000248	-0.205785
H	-2.309636	0.000457	-1.102994

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	O10	1.967408
Se1	C6	1.944731
Se1	O12	1.967410
Se1	C2	1.944731
C2	H3	1.083958
C2	H4	1.086025
C2	H5	1.083956
C6	H7	1.083958
C6	H8	1.086025
C6	H9	1.083956
O10	H11	0.962137
O12	H13	0.962136

Total SCF energy

	Value	Units
Total Energy	-2630.01686675	Eh
Nuclear Repulsion	427.87232817	Eh
Electronic Energy	-3057.88919492	Eh
One Electron Energy	-4510.41760063	Eh
Two Electron Energy	1452.52840572	Eh
Potential Energy	-5259.52293154	Eh
Kinetic Energy	2629.50606479	Eh
Virial Ratio	2.00019426

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2630.01686675	Eh
Nuclear Repulsion	427.87232817	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License