/funcionais/b2plyp/Cl2 opt_se-met_2Cl

Title:	/funcionais/b2plyp/Cl2 opt_se-met_2Cl
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101825
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H6Cl2Se
Calculation type:	Geometry optimization
Method:	DFT ( RI-B2PLYP )

JOB |

Atomic coordinates [Å]

11
/funcionais/b2plyp/Cl2 opt_se-met_2Cl
Se	-0.000141	-0.000000	-0.263353
C	0.000256	1.482610	1.009695
H	0.906960	1.399919	1.596219
H	0.000982	2.390900	0.415882
H	-0.906919	1.400920	1.595628
C	-0.000347	-1.482611	1.009697
H	-0.906735	-1.399643	1.596671
H	-0.001678	-2.390901	0.415884
H	0.907145	-1.401200	1.595177
Cl	2.393546	-0.000255	-0.259645
Cl	-2.393823	0.000261	-0.259147

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	Cl10	2.393690
Se1	C2	1.954171
Se1	Cl11	2.393686
Se1	C6	1.954173
C2	H3	1.083033
C2	H4	1.085175
C2	H5	1.083031
C6	H7	1.083033
C6	H8	1.085176
C6	H9	1.083031

Total SCF energy

	Value	Units
Total Energy	-3400.84545956	Eh
Nuclear Repulsion	573.34789486	Eh
Electronic Energy	-3974.19335442	Eh
One Electron Energy	-5862.44562857	Eh
Two Electron Energy	1888.25227414	Eh
Potential Energy	-6797.23568261	Eh
Kinetic Energy	3396.39022305	Eh
Virial Ratio	2.00131176
MP2 Energy	-3401.1579867	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MP2 RELAXED

	NUC	ELEC	TOTAL
x	0.00068	-0.00063	0.00006
y	-0.00000	-0.00000	-0.00000
z	9.86236	-8.90694	0.95542
μ [Debye]			2.42849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3400.84545956	Eh
Final Single Point Energy	-3401.15800513	Eh
Nuclear Repulsion	573.34789486	Eh
MP2 Energy	-3401.1579867	Eh

Report data

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