Phenothrin_RS_CONF279_octanol

Title:	Phenothrin_RS_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406019
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF279_octanol
O	-1.697760	0.788452	-0.922065
O	-3.516082	1.139497	-2.161921
O	3.596542	0.720764	-0.078951
C	-3.323052	-1.851753	-0.297166
C	-3.163611	-1.005172	0.922263
C	-3.675887	-0.374207	-0.363149
C	-4.492165	-2.804670	-0.352588
C	-2.101291	-2.367783	-1.017863
C	-1.836083	-0.765346	1.546679
C	-2.967131	0.583244	-1.236865
C	-1.490311	0.305819	2.263055
C	-0.140082	0.411007	2.903513
C	-2.381722	1.492628	2.453636
C	-0.934526	1.709761	-1.714760
C	0.275877	2.052432	-0.901447
C	1.377317	1.204192	-0.906781
C	0.277914	3.186178	-0.096317
C	2.466552	1.485519	-0.092761
C	1.380653	3.470028	0.696167
C	2.474207	2.618997	0.710038
C	3.544453	-0.638723	-0.208168
C	2.523122	-1.411609	0.331657
C	4.615176	-1.238495	-0.857931
C	2.579409	-2.792488	0.203848
C	4.664893	-2.620413	-0.963958
C	3.645740	-3.404223	-0.440682
H	-3.968650	-1.111778	1.646439
H	-4.742690	-0.179246	-0.381997
H	-4.789386	-3.007089	-1.383743
H	-5.362848	-2.409116	0.172171
H	-4.232622	-3.759269	0.110655
H	-1.804071	-3.332853	-0.601779
H	-1.237391	-1.709350	-0.952807
H	-2.318685	-2.524709	-2.076377
H	-1.112713	-1.571675	1.454205
H	-0.223562	0.620877	3.973304
H	0.434231	1.235772	2.471440
H	0.443039	-0.502636	2.787492
H	-2.589690	1.658719	3.514137
H	-3.336383	1.401138	1.937765
H	-1.891344	2.401305	2.092567
H	-1.519013	2.604741	-1.932262
H	-0.665475	1.237432	-2.662294
H	1.376469	0.332163	-1.550445
H	-0.578632	3.849015	-0.093681
H	1.387244	4.355772	1.317934
H	3.333646	2.833275	1.332896
H	1.690255	-0.953776	0.850371
H	5.406544	-0.624951	-1.270489
H	1.780892	-3.392061	0.621925
H	5.504730	-3.082900	-1.466287
H	3.683942	-4.481848	-0.529715

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.323825
O1	C14	1.435166
O2	C10	1.210989
O3	C18	1.364521
O3	C21	1.366607
C4	C6	1.520522
C4	C5	1.493026
C4	C8	1.509434
C4	C7	1.509287
C5	C6	1.520798
C5	C9	1.486520
C5	H27	1.088064
C6	H28	1.084635
C6	C10	1.477304
C7	H29	1.092060
C7	H30	1.090836
C7	H31	1.092344
C8	H33	1.088159
C8	H32	1.092166
C8	H34	1.091942
C9	H35	1.087190
C9	C11	1.334222
C11	C13	1.496479
C11	C12	1.498122
C12	H37	1.093965
C12	H36	1.093374
C12	H38	1.090062
C13	H41	1.093863
C13	H39	1.093389
C13	H40	1.088977
C14	H42	1.090835
C14	H43	1.092384
C14	C15	1.497991
C15	C17	1.390546
C15	C16	1.390219
C16	H44	1.083854
C16	C18	1.388599
C17	H45	1.083066
C17	C19	1.387312
C18	C20	1.388999
C19	C20	1.385751
C19	H46	1.082211
C20	H47	1.082822
C21	C22	1.389921
C21	C23	1.388656
C22	C24	1.387923
C22	H48	1.082748
C23	C25	1.386871
C23	H49	1.083007
C24	H50	1.082546
C24	C26	1.388056
C25	H51	1.082384
C25	C26	1.388110
C26	H52	1.081971

Solvation input


CPCM Dielectric	-0.02632640Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86262470	Eh
Nuclear Repulsion	2355.26779930	Eh
Electronic Energy	-3473.13042400	Eh
One Electron Energy	-6199.47019845	Eh
Two Electron Energy	2726.33977444	Eh
Potential Energy	-2230.67300080	Eh
Kinetic Energy	1112.81037610	Eh
Virial Ratio	2.00454008
Dispersion correction	-0.029874655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30638	14.72517	0.41879
y	-9.38530	8.75887	-0.62643
z	9.46267	-8.56978	0.89289
μ [Debye]			2.96973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8626247	Eh
Final Single Point Energy	-1117.89249935
CPCM Dielectric	-0.0263264	Eh
Nuclear Repulsion	2355.2677993	Eh
Dispersion correction	-0.029874655	Eh

Report data

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