Phenothrin_RR_CONF289_octanol

Title:	Phenothrin_RR_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417410
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_RR_CONF289_octanol
O	0.125651	-2.939041	-0.548387
O	-0.495829	-1.783690	1.259440
O	3.526135	1.743185	0.676678
C	-3.237834	-3.272912	0.859263
C	-3.308392	-1.934402	0.213906
C	-2.142150	-2.859385	-0.110272
C	-4.137923	-4.378780	0.362548
C	-2.962239	-3.355853	2.340561
C	-4.285370	-1.591366	-0.849748
C	-0.787548	-2.465433	0.305304
C	-4.081721	-0.661786	-1.787658
C	-5.114954	-0.358532	-2.828910
C	-2.818179	0.135983	-1.891550
C	1.476833	-2.518857	-0.363950
C	1.667575	-1.060435	-0.676835
C	2.465027	-0.280667	0.149405
C	1.067789	-0.484201	-1.793110
C	2.678786	1.058201	-0.147396
C	1.275368	0.858504	-2.070644
C	2.084164	1.640920	-1.258692
C	3.266020	3.046482	1.001837
C	1.991707	3.479141	1.348722
C	4.343431	3.920037	1.035111
C	1.803954	4.802809	1.718635
C	4.142190	5.238769	1.417467
C	2.873174	5.688111	1.753844
H	-3.027669	-1.110894	0.866118
H	-2.186110	-3.346614	-1.077554
H	-3.717389	-5.354364	0.614429
H	-4.281083	-4.354002	-0.717812
H	-5.122463	-4.314859	0.830743
H	-2.394607	-4.255629	2.586876
H	-3.907867	-3.407016	2.884426
H	-2.414809	-2.497670	2.723474
H	-5.229734	-2.128560	-0.847630
H	-4.713433	-0.513628	-3.834140
H	-5.428257	0.687675	-2.781639
H	-6.003598	-0.980754	-2.722364
H	-2.318024	-0.058165	-2.844573
H	-2.107205	-0.071318	-1.093821
H	-3.034516	1.207338	-1.873895
H	2.050429	-3.134583	-1.057603
H	1.823369	-2.751248	0.645184
H	2.923642	-0.711000	1.032199
H	0.441275	-1.074612	-2.449825
H	0.810377	1.304857	-2.940179
H	2.247313	2.684122	-1.498204
H	1.151722	2.795734	1.336501
H	5.331895	3.568167	0.767249
H	0.811118	5.140431	1.986487
H	4.984661	5.917795	1.443744
H	2.718579	6.718538	2.045253

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	1.426977
O1	C10	1.336797
O2	C10	1.208408
O3	C21	1.368200
O3	C18	1.366126
C4	C5	1.487640
C4	C8	1.508998
C4	C7	1.509911
C4	C6	1.520370
C5	H27	1.087360
C5	C9	1.484426
C5	C6	1.523419
C6	H28	1.083955
C6	C10	1.470662
C7	H29	1.091814
C7	H30	1.090086
C7	H31	1.092068
C8	H34	1.087557
C8	H32	1.092005
C8	H33	1.092071
C9	C11	1.336139
C9	H35	1.086465
C11	C13	1.497921
C11	C12	1.497912
C12	H36	1.093509
C12	H37	1.093134
C12	H38	1.090046
C13	H41	1.093122
C13	H39	1.093664
C13	H40	1.088499
C14	C15	1.503753
C14	H43	1.091991
C14	H42	1.090544
C15	C16	1.388035
C15	C17	1.392070
C16	C18	1.387931
C16	H44	1.083900
C17	C19	1.386712
C17	H45	1.082765
C18	C20	1.388566
C19	C20	1.387657
C19	H46	1.082376
C20	H47	1.082707
C21	C23	1.387451
C21	C22	1.389747
C22	H48	1.082945
C22	C24	1.387150
C23	C25	1.387713
C23	H49	1.082877
C24	H50	1.082339
C24	C26	1.388607
C25	H51	1.082370
C25	C26	1.387609
C26	H52	1.081942

Solvation input


CPCM Dielectric	-0.02488983Eh
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	-1117.86878000	Eh
Nuclear Repulsion	2223.26192556	Eh
Electronic Energy	-3341.13070556	Eh
One Electron Energy	-5936.33033294	Eh
Two Electron Energy	2595.19962738	Eh
Potential Energy	-2230.68288134	Eh
Kinetic Energy	1112.81410134	Eh
Virial Ratio	2.00454225
Dispersion correction	-0.024995624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.56738	27.88159	-0.68580
y	-9.32532	9.25781	-0.06751
z	-5.64916	4.55003	-1.09912
μ [Debye]			3.29744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86878	Eh
Final Single Point Energy	-1117.89377562
CPCM Dielectric	-0.02488983	Eh
Nuclear Repulsion	2223.26192556	Eh
Dispersion correction	-0.024995624	Eh

Report data

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