Phenothrin_RS_CONF278_octanol

Title:	Phenothrin_RS_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410162
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_CONF278_octanol
O	-1.950150	1.396126	-1.877481
O	-1.043108	-0.584829	-1.396688
O	3.603657	0.986349	-0.230463
C	-3.767917	-1.413885	-0.219896
C	-3.344206	-0.406133	0.807743
C	-3.282248	-0.065841	-0.689074
C	-5.255943	-1.628908	-0.376172
C	-2.976290	-2.681677	-0.433951
C	-2.117778	-0.539314	1.614601
C	-1.981490	0.173544	-1.340723
C	-1.990699	-0.249954	2.915043
C	-0.667583	-0.412379	3.602275
C	-3.089448	0.245226	3.805533
C	-0.703917	1.846504	-2.420577
C	0.299236	2.112470	-1.333595
C	1.497396	1.414449	-1.301288
C	0.021161	3.049040	-0.339736
C	2.403247	1.643549	-0.273433
C	0.938155	3.279213	0.672756
C	2.132768	2.571962	0.718325
C	3.630105	-0.377880	-0.308412
C	4.779733	-0.947735	-0.840881
C	2.595226	-1.181458	0.157548
C	4.893687	-2.328185	-0.904370
C	2.721591	-2.561540	0.078415
C	3.864617	-3.143019	-0.451758
H	-4.163411	0.103545	1.301726
H	-4.053941	0.623719	-1.012485
H	-5.617138	-2.367203	0.342663
H	-5.493140	-1.996752	-1.376939
H	-5.822245	-0.709588	-0.218662
H	-1.922042	-2.601344	-0.187896
H	-3.050412	-3.015047	-1.470822
H	-3.396665	-3.471997	0.191499
H	-1.231168	-0.899507	1.104777
H	-0.342844	0.529025	4.053918
H	0.115604	-0.742893	2.919405
H	-0.731666	-1.138348	4.417609
H	-3.212138	-0.421584	4.663323
H	-4.057850	0.326420	3.315727
H	-2.841601	1.228008	4.215640
H	-0.955033	2.765048	-2.950376
H	-0.317896	1.134330	-3.152351
H	1.717490	0.683089	-2.070216
H	-0.910275	3.601670	-0.357873
H	0.722088	4.009832	1.441381
H	2.847830	2.741632	1.513462
H	5.579104	-0.311486	-1.200311
H	1.697827	-0.748738	0.581844
H	5.791617	-2.766669	-1.320626
H	1.913418	-3.184296	0.440181
H	3.954028	-4.219802	-0.508820

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	C14	1.432093
O1	C10	1.335589
O2	C10	1.207817
O3	C18	1.369212
O3	C21	1.366710
C4	C7	1.511581
C4	C8	1.509897
C4	C5	1.500379
C4	C6	1.507722
C5	H27	1.083922
C5	C6	1.536261
C5	C9	1.474070
C6	C10	1.474423
C6	H28	1.084250
C7	H31	1.091172
C7	H30	1.092294
C7	H29	1.091909
C8	H33	1.091664
C8	H32	1.085558
C8	H34	1.092020
C9	H35	1.084314
C9	C11	1.338293
C11	C13	1.498474
C11	C12	1.499769
C12	H37	1.090382
C12	H36	1.093471
C12	H38	1.093575
C13	H39	1.093386
C13	H41	1.093378
C13	H40	1.088258
C14	C15	1.502859
C14	H43	1.091649
C14	H42	1.089711
C15	C16	1.387034
C15	C17	1.393644
C16	C18	1.389078
C16	H44	1.083780
C17	C19	1.385279
C17	H45	1.083191
C18	C20	1.385169
C19	C20	1.389022
C19	H46	1.082254
C20	H47	1.082749
C21	C22	1.389209
C21	C23	1.390622
C22	H48	1.083050
C22	C24	1.386600
C23	C25	1.388113
C23	H49	1.082866
C24	H50	1.082504
C24	C26	1.388451
C25	H51	1.082517
C25	C26	1.387699
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.02525972Eh
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	-1117.86641409	Eh
Nuclear Repulsion	2316.10541302	Eh
Electronic Energy	-3433.97182711	Eh
One Electron Energy	-6122.42796388	Eh
Two Electron Energy	2688.45613677	Eh
Potential Energy	-2230.66986361	Eh
Kinetic Energy	1112.80344952	Eh
Virial Ratio	2.00454974
Dispersion correction	-0.026104419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.81275	20.54505	-1.26770
y	-10.05288	10.49402	0.44114
z	13.96644	-13.61889	0.34755
μ [Debye]			3.52427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86641409	Eh
Final Single Point Energy	-1117.89251851
CPCM Dielectric	-0.02525972	Eh
Nuclear Repulsion	2316.10541302	Eh
Dispersion correction	-0.026104419	Eh

Report data

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