/funcionais/b2plyp/OH2 opt_se-met_2OH

Title:	/funcionais/b2plyp/OH2 opt_se-met_2OH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101830
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H8O2Se
Calculation type:	Geometry optimization
Method:	DFT ( RI-B2PLYP )

JOB |

Atomic coordinates [Å]

13
/funcionais/b2plyp/OH2 opt_se-met_2OH
Se	-0.000040	0.000025	-0.347639
C	-0.000219	-1.475958	0.906322
H	-0.908656	-1.398722	1.492013
H	-0.000386	-2.391245	0.322814
H	0.908287	-1.399002	1.491943
C	0.000207	1.476007	0.906323
H	0.908678	1.398775	1.491961
H	0.000336	2.391294	0.322815
H	-0.908265	1.399047	1.491996
O	1.954959	-0.000214	-0.198261
H	2.301407	-0.000374	-1.096942
O	-1.955030	0.000264	-0.198154
H	-2.301529	0.000421	-1.096815

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	1.960698
Se1	C6	1.936735
Se1	O12	1.960697
Se1	C2	1.936735
C2	H3	1.083631
C2	H4	1.085464
C2	H5	1.083632
C6	H7	1.083631
C6	H8	1.085464
C6	H9	1.083631
O10	H11	0.963148
O12	H13	0.963148

Total SCF energy

	Value	Units
Total Energy	-2632.18498417	Eh
Nuclear Repulsion	427.87232817	Eh
Electronic Energy	-3060.05731234	Eh
One Electron Energy	-4510.34544482	Eh
Two Electron Energy	1450.28813248	Eh
Potential Energy	-5260.92567416	Eh
Kinetic Energy	2628.74068999	Eh
Virial Ratio	2.00131024
MP2 Energy	-2632.53917562	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MP2 RELAXED

	NUC	ELEC	TOTAL
x	0.00020	-0.00020	-0.00001
y	-0.00001	0.00000	-0.00000
z	7.57140	-7.84970	-0.27830
μ [Debye]			0.70738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2632.18498417	Eh
Final Single Point Energy	-2632.53919287	Eh
Nuclear Repulsion	427.87232817	Eh
MP2 Energy	-2632.53917562	Eh

Report data

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