Phenothrin_RS_CONF571_octanol

Title:	Phenothrin_RS_CONF571_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410076
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_CONF571_octanol
O	-2.085435	1.504237	-1.651729
O	-2.236067	-0.669959	-1.183350
O	3.295705	-1.037790	-1.251760
C	-5.047810	-0.078179	-0.035999
C	-4.179755	0.492704	1.044587
C	-3.931907	0.861732	-0.425169
C	-6.433831	0.511082	-0.166910
C	-5.011547	-1.551683	-0.360638
C	-3.208926	-0.306195	1.815637
C	-2.693951	0.444522	-1.108061
C	-3.027291	-0.254963	3.140415
C	-1.979208	-1.103374	3.796280
C	-3.796347	0.615268	4.087270
C	-0.819664	1.287242	-2.267410
C	0.262134	0.948871	-1.277899
C	1.301019	0.118512	-1.677723
C	0.272028	1.490291	0.004099
C	2.339208	-0.171405	-0.803686
C	1.308796	1.182434	0.872667
C	2.349105	0.352457	0.482631
C	4.599060	-0.875078	-0.865583
C	5.222798	0.366758	-0.898977
C	5.302737	-2.011880	-0.495334
C	6.561599	0.461216	-0.549080
C	6.644924	-1.903874	-0.157899
C	7.278114	-0.669175	-0.177338
H	-4.627210	1.314217	1.592363
H	-4.240131	1.868751	-0.682120
H	-6.813090	0.395082	-1.184538
H	-6.451600	1.575078	0.074005
H	-7.130756	0.008041	0.506563
H	-5.236465	-1.722447	-1.415142
H	-5.780874	-2.062044	0.222449
H	-4.065138	-2.036266	-0.141130
H	-2.579449	-0.991869	1.259843
H	-1.407972	-1.687257	3.074504
H	-2.424488	-1.797189	4.514871
H	-1.274556	-0.486430	4.361054
H	-3.145924	1.377355	4.525610
H	-4.178915	0.022550	4.922343
H	-4.644910	1.124692	3.634539
H	-0.592456	2.231524	-2.764219
H	-0.890443	0.520176	-3.041980
H	1.303637	-0.315524	-2.671196
H	-0.523893	2.144532	0.336448
H	1.309130	1.593191	1.874154
H	3.144665	0.115508	1.177514
H	4.677039	1.252769	-1.199295
H	4.803782	-2.972799	-0.476904
H	7.048242	1.427791	-0.574586
H	7.193141	-2.791836	0.129677
H	8.322890	-0.587390	0.092120

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	1.337484
O1	C14	1.424193
O2	C10	1.207226
O3	C21	1.369066
O3	C18	1.366119
C4	C8	1.509278
C4	C6	1.510008
C4	C7	1.511761
C4	C5	1.499031
C5	H27	1.084047
C5	C6	1.535511
C5	C9	1.474879
C6	C10	1.474090
C6	H28	1.084026
C7	H30	1.091074
C7	H29	1.092181
C7	H31	1.091934
C8	H34	1.085677
C8	H32	1.091663
C8	H33	1.091935
C9	C11	1.338153
C9	H35	1.084111
C11	C12	1.499479
C11	C13	1.498427
C12	H38	1.093675
C12	H37	1.093630
C12	H36	1.090042
C13	H40	1.093170
C13	H39	1.093604
C13	H41	1.088365
C14	C15	1.504631
C14	H42	1.090922
C14	H43	1.092410
C15	C17	1.391673
C15	C16	1.388754
C16	C18	1.387742
C16	H44	1.084151
C17	C19	1.387110
C17	H45	1.082579
C18	C20	1.388935
C19	C20	1.386807
C19	H46	1.082450
C20	H47	1.082554
C21	C23	1.387287
C21	C22	1.390079
C22	H48	1.083079
C22	C24	1.386989
C23	H49	1.082895
C23	C25	1.388162
C24	H50	1.082469
C24	C26	1.389018
C25	H51	1.082459
C25	C26	1.387728
C26	H52	1.082060

Solvation input


CPCM Dielectric	-0.02618279Eh
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	-1117.86687182	Eh
Nuclear Repulsion	2205.67197805	Eh
Electronic Energy	-3323.53884987	Eh
One Electron Energy	-5901.47412293	Eh
Two Electron Energy	2577.93527305	Eh
Potential Energy	-2230.66530153	Eh
Kinetic Energy	1112.79842970	Eh
Virial Ratio	2.00455468
Dispersion correction	-0.023968493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.12352	25.91864	-0.20488
y	-0.36599	1.65518	1.28920
z	16.91850	-16.24495	0.67355
μ [Debye]			3.73365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86687182	Eh
Final Single Point Energy	-1117.89084032
CPCM Dielectric	-0.02618279	Eh
Nuclear Repulsion	2205.67197805	Eh
Dispersion correction	-0.023968493	Eh

Report data

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