/semi_empirico/pm3/Cl2 opt_se-met_2Cl

Title:	/semi_empirico/pm3/Cl2 opt_se-met_2Cl
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101864
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H6Cl2Se
Calculation type:	Geometry optimization
Method:	PM3

JOB |

Atomic coordinates [Å]

11
/semi_empirico/pm3/Cl2 opt_se-met_2Cl
Se	-0.000135	0.000000	-0.246159
C	0.000276	1.539966	1.025958
H	0.903859	1.491695	1.632962
H	0.000634	2.436764	0.405696
H	-0.903458	1.492281	1.632788
C	-0.000376	-1.539966	1.025958
H	-0.903543	-1.491336	1.633547
H	-0.001502	-2.436764	0.405696
H	0.903772	-1.492641	1.632202
Cl	2.282672	-0.000489	-0.348122
Cl	-2.282953	0.000489	-0.347817

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	2.285083
Se1	C2	1.997443
Se1	Cl11	2.285080
Se1	C6	1.997443
C2	H3	1.089608
C2	H4	1.090400
C2	H5	1.089611
C6	H7	1.089605
C6	H8	1.090400
C6	H9	1.089612

Total SCF energy

	Value	Units
Total Energy	-42.60943634	Eh
Nuclear Repulsion	86.72863796	Eh
Electronic Energy	-129.33807430	Eh
One Electron Energy	-233.16720990	Eh
Two Electron Energy	103.82913560	Eh
Potential Energy
Kinetic Energy
Virial Ratio

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00142	-0.00259	-0.00116
y	-0.00000	0.00000	0.00000
z	21.69658	-39.65139	-17.95481
μ [Debye]			45.63750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-42.60943634	Eh
Final Single Point Energy	-42.61649767	Eh
Nuclear Repulsion	86.72863796	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License