/funcionais/lpno/Cl2 opt_se-met_2Cl

Title:	/funcionais/lpno/Cl2 opt_se-met_2Cl
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101817
Program:	Orca 3.0.1 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H6Cl2Se
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

11
/funcionais/lpno/Cl2 opt_se-met_2Cl
Se	0.001504	-0.000008	-0.263448
C	0.000058	1.476050	1.000666
H	0.908907	1.397538	1.587203
H	-0.004061	2.388580	0.410031
H	-0.905564	1.392064	1.591349
C	-0.000596	-1.475918	1.000598
H	-0.904580	-1.390040	1.593279
H	-0.008276	-2.388518	0.410013
H	0.909670	-1.399443	1.585077
Cl	2.374071	0.000302	-0.227803
Cl	-2.371886	-0.000606	-0.234257

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	C6	1.943226
Se1	Cl10	2.372835
Se1	C2	1.943382
Se1	Cl11	2.373570
C2	H3	1.084526
C2	H5	1.084487
C2	H4	1.087004
C6	H9	1.084458
C6	H7	1.084358
C6	H8	1.087055

Total SCF energy

	Value	Units
Total Energy	-3398.17204658	Eh
Nuclear Repulsion	573.34789486	Eh
Electronic Energy	-3971.51994144	Eh
One Electron Energy	-5862.32827811	Eh
Two Electron Energy	1890.80833667	Eh
Potential Energy	-6796.03226507	Eh
Kinetic Energy	3397.86021849	Eh
Virial Ratio	2.00009177
CCSD Energy	-3399.17826038	Eh
T1 diagnostic	0.011912294

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-0.01449	0.01509	0.00061
y	0.00027	-0.00006	0.00021
z	9.82238	-8.90626	0.91612
μ [Debye]			2.32858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3398.17204658	Eh
Final Single Point Energy	-3399.17826037	Eh
Nuclear Repulsion	573.34789486	Eh
CCSD Energy	-3399.17826038	Eh

Report data

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