/semi_empirico/pm3/OH2 opt_se-met_2OH

Title:	/semi_empirico/pm3/OH2 opt_se-met_2OH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101869
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C2H8O2Se
Calculation type:	Geometry optimization
Method:	PM3

JOB |

Atomic coordinates [Å]

13
/semi_empirico/pm3/OH2 opt_se-met_2OH
Se	-0.000041	0.000024	-0.354466
C	-0.000232	-1.540775	0.949462
H	-0.902350	-1.478082	1.555185
H	-0.000393	-2.442039	0.340269
H	0.901948	-1.478359	1.555122
C	0.000222	1.540824	0.949463
H	0.902375	1.478131	1.555135
H	0.000348	2.442088	0.340270
H	-0.901924	1.478407	1.555173
O	1.838344	-0.000245	-0.322370
H	2.270200	-0.000312	-1.156361
O	-1.838424	0.000294	-0.322268
H	-2.270326	0.000362	-1.156235

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	1.838665
Se1	C6	2.018488
Se1	O12	1.838665
Se1	C2	2.018487
C2	H3	1.088415
C2	H4	1.087839
C2	H5	1.088416
C6	H7	1.088416
C6	H8	1.087839
C6	H9	1.088415
O10	H11	0.939170
O12	H13	0.939170

Total SCF energy

	Value	Units
Total Energy	-42.01608532	Eh
Nuclear Repulsion	97.92007663	Eh
Electronic Energy	-139.93616195	Eh
One Electron Energy	-257.47211515	Eh
Two Electron Energy	117.53595320	Eh
Potential Energy
Kinetic Energy
Virial Ratio

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00046	-0.00088	-0.00042
y	-0.00000	0.00000	0.00000
z	16.57869	-31.86963	-15.29094
μ [Debye]			38.86647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-42.01608532	Eh
Final Single Point Energy	-42.03651254	Eh
Nuclear Repulsion	97.92007663	Eh

Report data

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