Methoxychlor_CONF17_octanol

Title:	Methoxychlor_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460965
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H15Cl3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Methoxychlor_CONF17_octanol
Cl	-1.531870	-2.870729	0.472094
Cl	-0.073305	-1.926622	-1.808826
Cl	1.337943	-2.969205	0.457383
O	-4.725601	2.513416	0.266773
O	4.895733	2.167839	0.198070
C	-0.018057	-0.626189	0.653254
C	-1.267567	0.207001	0.452541
C	1.282855	0.118716	0.436380
C	-0.068169	-2.003182	-0.038836
C	-1.650255	0.786228	-0.751516
C	1.680180	0.683593	-0.769550
C	-2.081212	0.439767	1.562439
C	2.134964	0.277378	1.530314
C	-2.800264	1.558885	-0.855347
C	2.880669	1.372509	-0.890941
C	-3.222494	1.212312	1.481520
C	3.327273	0.966326	1.432071
C	-3.598194	1.778271	0.263775
C	3.716954	1.518352	0.212271
C	-5.150022	3.105226	-0.944633
C	5.336088	2.744311	-1.014964
H	-0.021845	-0.904462	1.710929
H	-1.064897	0.655862	-1.649572
H	1.066618	0.607342	-1.654996
H	-1.814534	0.010515	2.520758
H	1.858483	-0.143705	2.489540
H	-3.050374	1.982098	-1.818715
H	3.139692	1.788295	-1.855182
H	-3.830647	1.378729	2.361879
H	3.964910	1.077374	2.300222
H	-4.416910	3.817233	-1.333200
H	-6.068776	3.642828	-0.719595
H	-5.363672	2.358290	-1.714014
H	5.479297	1.994860	-1.798179
H	6.295558	3.211700	-0.803529
H	4.648242	3.512372	-1.378677

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	1.776544
Cl2	C9	1.771652
Cl3	C9	1.776678
O4	C18	1.345917
O4	C20	1.413463
O5	C19	1.345940
O5	C21	1.413394
C6	H22	1.093676
C6	C8	1.514691
C6	C7	1.515179
C6	C9	1.541950
C7	C12	1.395733
C7	C10	1.389859
C8	C11	1.389684
C8	C13	1.395692
C10	H23	1.079881
C10	C14	1.389353
C11	H24	1.079948
C11	C15	1.389430
C12	H25	1.083397
C12	C16	1.380543
C13	C17	1.380544
C13	H26	1.083452
C14	C18	1.391854
C14	H27	1.081546
C15	C19	1.392020
C15	H28	1.081541
C16	H29	1.082856
C16	C18	1.394404
C17	H30	1.082866
C17	C19	1.394452
C20	H31	1.093340
C20	H33	1.093392
C20	H32	1.088011
C21	H34	1.093440
C21	H36	1.093315
C21	H35	1.087998

Solvation input


CPCM Dielectric	-0.02179999Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.86334385	Eh
Nuclear Repulsion	2097.32880439	Eh
Electronic Energy	-4247.19214824	Eh
One Electron Energy	-7125.26280095	Eh
Two Electron Energy	2878.07065271	Eh
Potential Energy	-4294.38371119	Eh
Kinetic Energy	2144.52036733	Eh
Virial Ratio	2.00249146
Dispersion correction	-0.018677702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12826	-1.08887	0.03938
y	34.09635	-32.57764	1.51871
z	-2.12427	1.16259	-0.96168
μ [Debye]			4.57019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.86334385	Eh
Final Single Point Energy	-2149.88202155
CPCM Dielectric	-0.02179999	Eh
Nuclear Repulsion	2097.32880439	Eh
Dispersion correction	-0.018677702	Eh

Report data

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