Phenothrin_RS_CONF197_octanol

Title:	Phenothrin_RS_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417013
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_CONF197_octanol
O	-1.656072	1.743989	-0.504370
O	-1.067894	0.595263	1.323270
O	3.104029	0.539188	-1.885547
C	-1.978083	-1.829127	-0.475870
C	-3.100298	-1.538564	0.458100
C	-2.485310	-0.398858	-0.344351
C	-2.304915	-2.501154	-1.787844
C	-0.618190	-2.206334	0.055066
C	-2.967756	-1.669109	1.931791
C	-1.669372	0.655089	0.278751
C	-3.639562	-0.946097	2.829721
C	-3.481698	-1.185597	4.299943
C	-4.569177	0.167418	2.459178
C	-0.881784	2.866277	-0.106508
C	0.532231	2.823423	-0.625060
C	1.152200	1.645253	-1.019523
C	1.239687	4.022441	-0.691663
C	2.473790	1.672773	-1.450925
C	2.549674	4.038148	-1.139948
C	3.181945	2.861225	-1.515979
C	3.001915	-0.624806	-1.175505
C	2.986869	-1.805300	-1.906987
C	2.978257	-0.653976	0.214203
C	2.955922	-3.022372	-1.241869
C	2.936545	-1.879172	0.864643
C	2.925825	-3.066542	0.145209
H	-4.085212	-1.798883	0.077020
H	-3.076549	-0.049654	-1.183005
H	-1.572017	-2.242645	-2.554837
H	-3.289928	-2.215632	-2.159582
H	-2.295444	-3.587392	-1.674790
H	0.162473	-1.902125	-0.645122
H	-0.554324	-3.291330	0.160893
H	-0.386397	-1.770580	1.023211
H	-2.298922	-2.445812	2.292294
H	-3.132119	-0.283168	4.808922
H	-2.773931	-1.986811	4.513308
H	-4.437205	-1.448484	4.761921
H	-4.182677	1.124707	2.820616
H	-5.546390	0.033505	2.930345
H	-4.727050	0.258271	1.385833
H	-0.880088	2.974370	0.980772
H	-1.396761	3.735614	-0.516144
H	0.627254	0.698548	-1.012173
H	0.759132	4.948366	-0.398511
H	3.089166	4.974724	-1.195839
H	4.207490	2.866123	-1.862672
H	3.006980	-1.768133	-2.989165
H	2.997778	0.262015	0.791191
H	2.946250	-3.939984	-1.816006
H	2.916488	-1.900420	1.946723
H	2.893939	-4.016889	0.661578

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	1.341327
O1	C14	1.420333
O2	C10	1.206804
O3	C21	1.367285
O3	C18	1.367886
C4	C8	1.507809
C4	C6	1.523235
C4	C5	1.488655
C4	C7	1.509873
C5	C6	1.523505
C5	C9	1.485387
C5	H27	1.087678
C6	C10	1.471331
C6	H28	1.083904
C7	H31	1.092146
C7	H30	1.090854
C7	H29	1.091900
C8	H33	1.092014
C8	H32	1.091898
C8	H34	1.086699
C9	H35	1.086540
C9	C11	1.334297
C11	C12	1.497943
C11	C13	1.497131
C12	H38	1.093402
C12	H37	1.090139
C12	H36	1.093455
C13	H39	1.093811
C13	H41	1.088691
C13	H40	1.093104
C14	H43	1.090298
C14	H42	1.092641
C14	C15	1.506709
C15	C16	1.388541
C15	C17	1.393763
C16	H44	1.082531
C16	C18	1.390491
C17	H45	1.083609
C17	C19	1.384656
C18	C20	1.384967
C19	H46	1.082289
C19	C20	1.387917
C20	H47	1.082572
C21	C22	1.388833
C21	C23	1.390215
C22	C24	1.387301
C22	H48	1.083003
C23	C25	1.387774
C23	H49	1.082745
C24	C26	1.388107
C24	H50	1.082469
C25	H51	1.082474
C25	C26	1.388362
C26	H52	1.082041

Solvation input


CPCM Dielectric	-0.02585370Eh
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	-1117.86607741	Eh
Nuclear Repulsion	2338.51139847	Eh
Electronic Energy	-3456.37747588	Eh
One Electron Energy	-6167.14486775	Eh
Two Electron Energy	2710.76739187	Eh
Potential Energy	-2230.66290339	Eh
Kinetic Energy	1112.79682598	Eh
Virial Ratio	2.00455542
Dispersion correction	-0.028169909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.68911	18.82780	-0.86130
y	-12.09646	12.22367	0.12721
z	10.80264	-11.03411	-0.23147
μ [Debye]			2.28988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86607741	Eh
Final Single Point Energy	-1117.89424732
CPCM Dielectric	-0.0258537	Eh
Nuclear Repulsion	2338.51139847	Eh
Dispersion correction	-0.028169909	Eh

Report data

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