Methoxychlor_CONF12_gas

Title:	Methoxychlor_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411402
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Methoxychlor_CONF12_gas
Cl	-1.577208	-2.884797	0.281644
Cl	0.380720	-2.111687	-1.689516
Cl	1.224420	-2.975635	0.896835
O	-4.666201	2.526872	-0.566641
O	4.637434	2.331504	-0.360459
C	-0.099533	-0.625189	0.602951
C	-1.350037	0.154358	0.251348
C	1.169469	0.160693	0.349059
C	-0.031301	-2.058907	0.032596
C	-1.947383	0.889397	1.264675
C	2.180675	0.175123	1.297314
C	-1.918144	0.237481	-1.019999
C	1.362523	0.905383	-0.814205
C	-3.055656	1.694284	1.041809
C	3.356778	0.888326	1.105247
C	-3.021382	1.031315	-1.261113
C	2.524992	1.614857	-1.026053
C	-3.600616	1.774756	-0.234208
C	3.539676	1.609897	-0.068408
C	-5.276917	3.300698	0.432531
C	5.669076	2.397025	0.589277
H	-0.156710	-0.801258	1.681555
H	-1.536977	0.845863	2.266659
H	2.059622	-0.380310	2.218924
H	-1.511526	-0.326743	-1.846738
H	0.585940	0.952945	-1.565073
H	-3.474196	2.243954	1.873543
H	4.110198	0.867259	1.880542
H	-3.449447	1.081080	-2.253682
H	2.658993	2.189579	-1.933013
H	-5.682011	2.686721	1.243297
H	-6.099424	3.829812	-0.043331
H	-4.591356	4.038136	0.862206
H	6.442889	3.032216	0.164279
H	6.103258	1.414321	0.799072
H	5.334995	2.839910	1.533027

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.770296
Cl2	C9	1.771501
Cl3	C9	1.778801
O4	C18	1.345980
O4	C20	1.403612
O5	C19	1.345765
O5	C21	1.403772
C6	C9	1.544509
C6	H22	1.094375
C6	C7	1.514952
C6	C8	1.514080
C7	C12	1.394983
C7	C10	1.387060
C8	C13	1.394638
C8	C11	1.386338
C10	H23	1.083651
C10	C14	1.387725
C11	C15	1.388800
C11	H24	1.082832
C12	H25	1.080363
C12	C16	1.380378
C13	H26	1.081271
C13	C17	1.378248
C14	H27	1.081247
C14	C18	1.389848
C15	H28	1.081281
C15	C19	1.389814
C16	H29	1.082086
C16	C18	1.393826
C17	C19	1.395239
C17	H30	1.082053
C20	H33	1.094728
C20	H32	1.087623
C20	H31	1.094719
C21	H34	1.087602
C21	H35	1.094639
C21	H36	1.094724

Total SCF energy

	Value	Units
Total Energy	-2149.84390200	Eh
Nuclear Repulsion	2101.69945099	Eh
Electronic Energy	-4251.54335299	Eh
One Electron Energy	-7133.26463230	Eh
Two Electron Energy	2881.72127931	Eh
Potential Energy	-4294.40932088	Eh
Kinetic Energy	2144.56541888	Eh
Virial Ratio	2.00246133
Dispersion correction	-0.018775378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84272	-0.71108	0.13164
y	34.06876	-32.97448	1.09428
z	6.99607	-6.06845	0.92762
μ [Debye]			3.66166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.843902	Eh
Final Single Point Energy	-2149.86267738
Nuclear Repulsion	2101.69945099	Eh
Dispersion correction	-0.018775378	Eh

Report data

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