Phenothrin_RS_CONF363_water

Title:	Phenothrin_RS_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405794
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_CONF363_water
O	-2.401317	1.906443	-1.534868
O	-1.976378	-0.259003	-1.871409
O	3.169775	0.159837	-1.367453
C	-4.471569	-0.893752	-0.158312
C	-3.650610	-0.174226	0.872739
C	-3.855428	0.426545	-0.529953
C	-5.970199	-0.839088	0.035427
C	-4.020457	-2.208211	-0.749045
C	-2.314614	-0.622608	1.306636
C	-2.668127	0.604621	-1.383877
C	-1.744377	-0.384097	2.493754
C	-0.362465	-0.887626	2.786829
C	-2.369834	0.382896	3.617745
C	-1.139848	2.251999	-2.115360
C	-0.003145	1.905294	-1.193942
C	1.068046	1.157479	-1.660448
C	-0.022484	2.325661	0.134072
C	2.126084	0.852010	-0.813310
C	1.033486	2.006050	0.972158
C	2.118236	1.273229	0.509025
C	3.924263	-0.679892	-0.582764
C	5.303476	-0.567897	-0.665806
C	3.334128	-1.648883	0.219520
C	6.102364	-1.440351	0.061385
C	4.144256	-2.506611	0.948770
C	5.528130	-2.407873	0.873656
H	-4.228330	0.347749	1.626432
H	-4.527551	1.277219	-0.547884
H	-6.489366	-0.963410	-0.916895
H	-6.291257	0.109532	0.467453
H	-6.301361	-1.637542	0.701741
H	-4.388404	-2.317835	-1.770480
H	-4.445506	-3.024033	-0.161510
H	-2.944792	-2.352438	-0.768651
H	-1.729639	-1.191210	0.592065
H	-0.374820	-1.609822	3.607494
H	0.290853	-0.071922	3.106868
H	0.096896	-1.367151	1.922064
H	-3.403724	0.669212	3.440500
H	-1.803231	1.295600	3.817258
H	-2.342089	-0.201322	4.540081
H	-1.196337	3.329368	-2.267326
H	-1.014608	1.784188	-3.093224
H	1.085444	0.809389	-2.686482
H	-0.853536	2.905494	0.514978
H	1.023261	2.337468	2.002202
H	2.939489	1.044993	1.175734
H	5.747596	0.191361	-1.296870
H	2.255944	-1.737062	0.277067
H	7.179030	-1.355824	-0.005793
H	3.687502	-3.261843	1.574766
H	6.153355	-3.083311	1.442104

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	1.337433
O1	C14	1.430973
O2	C10	1.209153
O3	C18	1.369478
O3	C21	1.374821
C4	C5	1.501585
C4	C7	1.512090
C4	C8	1.510056
C4	C6	1.503639
C5	C6	1.539617
C5	H27	1.083638
C5	C9	1.474516
C6	H28	1.084305
C6	C10	1.473289
C7	H31	1.091408
C7	H29	1.091745
C7	H30	1.090690
C8	H34	1.085468
C8	H32	1.091207
C8	H33	1.091526
C9	C11	1.338397
C9	H35	1.084489
C11	C13	1.497608
C11	C12	1.499705
C12	H38	1.090310
C12	H36	1.093257
C12	H37	1.092988
C13	H39	1.087346
C13	H40	1.092645
C13	H41	1.092147
C14	H42	1.089499
C14	H43	1.091215
C14	C15	1.503765
C15	C17	1.393091
C15	C16	1.387193
C16	C18	1.389388
C16	H44	1.083612
C17	H45	1.082563
C17	C19	1.385501
C18	C20	1.387825
C19	C20	1.388597
C19	H46	1.082097
C20	H47	1.082150
C21	C22	1.386242
C21	C23	1.389555
C22	H48	1.082570
C22	C24	1.388598
C23	C25	1.387015
C23	H49	1.083313
C24	C26	1.387670
C24	H50	1.082066
C25	H51	1.082068
C25	C26	1.389424
C26	H52	1.081784

Solvation input


CPCM Dielectric	-0.03195064Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85233825	Eh
Nuclear Repulsion	2298.84116212	Eh
Electronic Energy	-3416.69350037	Eh
One Electron Energy	-6088.06041089	Eh
Two Electron Energy	2671.36691052	Eh
Potential Energy	-2230.65494293	Eh
Kinetic Energy	1112.80260468	Eh
Virial Ratio	2.00453785
Dispersion correction	-0.027313120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.40540	18.96414	-0.44126
y	-7.25795	7.90239	0.64445
z	16.09406	-14.61772	1.47635
μ [Debye]			4.24535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85233825	Eh
Final Single Point Energy	-1117.87965137
CPCM Dielectric	-0.03195064	Eh
Nuclear Repulsion	2298.84116212	Eh
Dispersion correction	-0.027313120	Eh

Report data

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