Phenothrin_RR_CONF98_octanol

Title:	Phenothrin_RR_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417282
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_CONF98_octanol
O	0.108004	-2.174402	0.322427
O	-0.564869	-1.206412	-1.582617
O	3.288974	1.798064	0.774461
C	-2.361886	0.369199	0.502931
C	-3.179071	-0.579968	-0.304658
C	-1.929057	-1.088044	0.381699
C	-2.851655	0.778817	1.870997
C	-1.583698	1.456594	-0.194811
C	-4.515547	-1.047211	0.148838
C	-0.755323	-1.475431	-0.420068
C	-4.995640	-2.283018	-0.011596
C	-6.359551	-2.659245	0.481741
C	-4.229653	-3.387475	-0.673238
C	1.328979	-2.620456	-0.258413
C	2.481913	-1.705080	0.055292
C	2.306065	-0.344038	0.271445
C	3.763957	-2.247337	0.103468
C	3.411900	0.462829	0.512727
C	4.857043	-1.433036	0.353774
C	4.691173	-0.071221	0.556756
C	2.365335	2.562549	0.116824
C	1.744844	3.564123	0.851402
C	2.090673	2.406147	-1.236900
C	0.849772	4.419353	0.224977
C	1.184648	3.262105	-1.846623
C	0.562450	4.271865	-1.124698
H	-3.067621	-0.464365	-1.380511
H	-2.073684	-1.677612	1.280348
H	-3.379141	-0.022486	2.388543
H	-3.531916	1.629916	1.797026
H	-2.014555	1.083750	2.501911
H	-2.183452	2.367883	-0.234805
H	-1.312864	1.203543	-1.217147
H	-0.667847	1.694825	0.350091
H	-5.149576	-0.308385	0.632113
H	-6.995809	-3.003001	-0.338076
H	-6.864982	-1.827724	0.973537
H	-6.302905	-3.486774	1.194449
H	-3.981480	-4.172330	0.047550
H	-3.301710	-3.053917	-1.135176
H	-4.834376	-3.864587	-1.448518
H	1.225516	-2.743372	-1.338424
H	1.516364	-3.607547	0.163280
H	1.320329	0.104013	0.263570
H	3.907042	-3.310635	-0.047357
H	5.849749	-1.862044	0.402153
H	5.541768	0.568647	0.755411
H	1.967276	3.675593	1.905509
H	2.575940	1.632565	-1.818656
H	0.373413	5.202249	0.801066
H	0.971499	3.138384	-2.900470
H	-0.138749	4.937529	-1.610576

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	1.423769
O1	C10	1.336111
O2	C10	1.208373
O3	C18	1.366187
O3	C21	1.367491
C4	C7	1.509724
C4	C8	1.508260
C4	C5	1.490272
C4	C6	1.524990
C5	C9	1.486655
C5	H27	1.087771
C5	C6	1.513857
C6	H28	1.084471
C6	C10	1.473279
C7	H29	1.090038
C7	H31	1.091684
C7	H30	1.092061
C8	H34	1.091996
C8	H33	1.087454
C8	H32	1.091674
C9	H35	1.086927
C9	C11	1.335458
C11	C12	1.498393
C11	C13	1.498109
C12	H37	1.090299
C12	H38	1.093602
C12	H36	1.093203
C13	H40	1.088910
C13	H41	1.092879
C13	H39	1.094131
C14	C15	1.505185
C14	H42	1.091896
C14	H43	1.089627
C15	C17	1.392839
C15	C16	1.389273
C16	C18	1.390008
C16	H44	1.082814
C17	H45	1.083432
C17	C19	1.385849
C18	C20	1.386971
C19	C20	1.386815
C19	H46	1.082522
C20	H47	1.082777
C21	C23	1.390133
C21	C22	1.388440
C22	C24	1.387437
C22	H48	1.083071
C23	H49	1.082753
C23	C25	1.387555
C24	H50	1.082461
C24	C26	1.387779
C25	C26	1.388496
C25	H51	1.082281
C26	H52	1.082066

Solvation input


CPCM Dielectric	-0.02395555Eh
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	-1117.86874678	Eh
Nuclear Repulsion	2299.13377501	Eh
Electronic Energy	-3417.00252179	Eh
One Electron Energy	-6087.88896638	Eh
Two Electron Energy	2670.88644459	Eh
Potential Energy	-2230.65860063	Eh
Kinetic Energy	1112.78985385	Eh
Virial Ratio	2.00456411
Dispersion correction	-0.027422543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.69320	28.17852	-0.51467
y	-5.79661	5.21937	-0.57724
z	1.95598	-1.41514	0.54084
μ [Debye]			2.39875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86874678	Eh
Final Single Point Energy	-1117.89616933
CPCM Dielectric	-0.02395555	Eh
Nuclear Repulsion	2299.13377501	Eh
Dispersion correction	-0.027422543	Eh

Report data

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