Phenothrin_RR_CONF206_octanol

Title:	Phenothrin_RR_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461742
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF206_octanol
O	0.213991	-2.756987	0.613498
O	-0.395220	-2.045618	-1.415687
O	2.634840	1.571377	1.327225
C	-2.402806	-0.415210	0.438364
C	-3.129039	-1.456228	-0.363998
C	-1.906369	-1.852345	0.433878
C	-2.986197	0.074521	1.741547
C	-1.643125	0.659101	-0.300767
C	-4.447722	-1.991967	0.024620
C	-0.651874	-2.216052	-0.248300
C	-5.465340	-2.207487	-0.814103
C	-6.764745	-2.769380	-0.325115
C	-5.387628	-1.911263	-2.289394
C	1.536697	-3.009532	0.145616
C	2.304043	-1.741247	-0.109296
C	2.108405	-0.622848	0.694272
C	3.235223	-1.687572	-1.138643
C	2.838967	0.532063	0.463008
C	3.971187	-0.530048	-1.351205
C	3.781435	0.589570	-0.556649
C	2.543760	2.855181	0.870285
C	1.949390	3.181444	-0.343256
C	3.022027	3.849637	1.713489
C	1.846843	4.517017	-0.707515
C	2.901912	5.179785	1.340227
C	2.319343	5.520658	0.127128
H	-2.956704	-1.384638	-1.433378
H	-2.084407	-2.391091	1.358740
H	-3.722172	0.860983	1.561465
H	-2.201355	0.496535	2.372537
H	-3.475319	-0.712443	2.314212
H	-1.275618	0.338866	-1.273576
H	-0.788624	1.008387	0.283824
H	-2.295069	1.518994	-0.468093
H	-4.585806	-2.236993	1.073592
H	-7.593526	-2.087750	-0.535720
H	-6.753853	-2.963334	0.747716
H	-7.003117	-3.707429	-0.834367
H	-5.169658	-0.859842	-2.486244
H	-6.328184	-2.142500	-2.789378
H	-4.609896	-2.496155	-2.785177
H	1.524364	-3.641667	-0.744951
H	2.005920	-3.582192	0.946622
H	1.391358	-0.635076	1.506615
H	3.384051	-2.548288	-1.779015
H	4.699246	-0.494805	-2.151276
H	4.361995	1.486691	-0.730911
H	1.562723	2.412508	-1.000563
H	3.480123	3.580817	2.657287
H	1.383773	4.770774	-1.652459
H	3.273902	5.951841	2.001475
H	2.231335	6.559051	-0.163898

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	1.425568
O1	C10	1.336050
O2	C10	1.207357
O3	C21	1.365739
O3	C18	1.367009
C4	C6	1.520469
C4	C7	1.509459
C4	C5	1.501638
C4	C8	1.509163
C5	C6	1.512758
C5	H27	1.085540
C5	C9	1.475454
C6	C10	1.473570
C6	H28	1.085041
C7	H30	1.091889
C7	H29	1.092067
C7	H31	1.089265
C8	H33	1.092666
C8	H34	1.091991
C8	H32	1.088103
C9	H35	1.086024
C9	C11	1.336208
C11	C13	1.506742
C11	C12	1.497760
C12	H36	1.093550
C12	H37	1.090277
C12	H38	1.093661
C13	H41	1.092138
C13	H40	1.090000
C13	H39	1.091672
C14	C15	1.504110
C14	H43	1.090743
C14	H42	1.092180
C15	C16	1.390975
C15	C17	1.389076
C16	C18	1.386010
C16	H44	1.083608
C17	H45	1.083078
C17	C19	1.388052
C18	C20	1.389695
C19	C20	1.385954
C19	H46	1.082324
C20	H47	1.082702
C21	C23	1.388767
C21	C22	1.390110
C22	C24	1.388148
C22	H48	1.082971
C23	H49	1.082992
C23	C25	1.386739
C24	H50	1.082472
C24	C26	1.388229
C25	H51	1.082449
C25	C26	1.388233
C26	H52	1.081990

Solvation input


CPCM Dielectric	-0.02552100Eh
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	-1117.86901437	Eh
Nuclear Repulsion	2237.08972894	Eh
Electronic Energy	-3354.95874332	Eh
One Electron Energy	-5963.92560982	Eh
Two Electron Energy	2608.96686650	Eh
Potential Energy	-2230.66953347	Eh
Kinetic Energy	1112.80051910	Eh
Virial Ratio	2.00455472
Dispersion correction	-0.024806083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.72165	29.55231	-0.16934
y	-2.76770	2.90851	0.14081
z	-3.58830	3.87432	0.28602
μ [Debye]			0.91756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86901437	Eh
Final Single Point Energy	-1117.89382046
CPCM Dielectric	-0.025521	Eh
Nuclear Repulsion	2237.08972894	Eh
Dispersion correction	-0.024806083	Eh

Report data

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