Phenothrin_RR_CONF486_octanol

Title:	Phenothrin_RR_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417360
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_CONF486_octanol
O	-0.245552	-2.218817	-1.188673
O	-1.563344	-0.417620	-1.278303
O	2.979673	2.760994	-0.663875
C	-3.051863	-2.096103	0.958773
C	-3.848771	-2.097208	-0.312676
C	-2.388939	-2.472101	-0.358923
C	-3.250189	-3.221780	1.943079
C	-2.744157	-0.776705	1.622292
C	-4.862352	-3.141080	-0.604233
C	-1.399876	-1.577850	-0.986909
C	-6.186241	-2.969728	-0.554449
C	-7.125114	-4.085802	-0.896665
C	-6.846409	-1.680730	-0.171914
C	0.856198	-1.457575	-1.675528
C	1.389467	-0.493242	-0.651309
C	1.956982	0.698987	-1.080565
C	1.369143	-0.792057	0.707852
C	2.489230	1.591195	-0.160028
C	1.885867	0.116811	1.619286
C	2.445200	1.315033	1.200459
C	4.038023	3.394989	-0.074302
C	3.991834	4.781288	-0.028506
C	5.149358	2.707135	0.399192
C	5.068195	5.484193	0.493615
C	6.212439	3.423212	0.930283
C	6.179305	4.810650	0.980860
H	-4.071863	-1.106247	-0.697475
H	-2.167274	-3.529115	-0.464691
H	-4.120926	-3.025863	2.573663
H	-2.382276	-3.317896	2.598944
H	-3.406603	-4.185790	1.458636
H	-3.514661	-0.553064	2.363945
H	-2.713952	0.060050	0.926356
H	-1.786378	-0.812119	2.147531
H	-4.483694	-4.120730	-0.882639
H	-6.598705	-4.994485	-1.189437
H	-7.789185	-3.803147	-1.718354
H	-7.772094	-4.329552	-0.049499
H	-7.377598	-1.245906	-1.023505
H	-6.150484	-0.932263	0.204090
H	-7.598579	-1.850226	0.602982
H	0.593399	-0.936743	-2.599504
H	1.614493	-2.201304	-1.925656
H	1.978247	0.945758	-2.136042
H	0.945999	-1.721939	1.065887
H	1.852174	-0.107350	2.677737
H	2.831584	2.016181	1.928894
H	3.122040	5.304474	-0.405725
H	5.195990	1.626260	0.353770
H	5.031388	6.565565	0.524116
H	7.076756	2.887061	1.300936
H	7.014284	5.361592	1.393290

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	1.424911
O1	C10	1.335669
O2	C10	1.207380
O3	C21	1.367352
O3	C18	1.364854
C4	C5	1.500549
C4	C8	1.508559
C4	C7	1.508423
C4	C6	1.522224
C5	H27	1.086206
C5	C6	1.507910
C5	C9	1.483921
C6	H28	1.085173
C6	C10	1.473871
C7	H30	1.092094
C7	H31	1.090168
C7	H29	1.092796
C8	H33	1.088760
C8	H34	1.092918
C8	H32	1.092584
C9	C11	1.335860
C9	H35	1.086557
C11	C12	1.498071
C11	C13	1.497889
C12	H37	1.093644
C12	H36	1.090196
C12	H38	1.093475
C13	H41	1.093139
C13	H39	1.093819
C13	H40	1.088987
C14	H43	1.091196
C14	H42	1.092731
C14	C15	1.504440
C15	C16	1.388432
C15	C17	1.391769
C16	C18	1.388060
C16	H44	1.084149
C17	H45	1.082553
C17	C19	1.386996
C18	C20	1.388931
C19	H46	1.082452
C19	C20	1.387085
C20	H47	1.082367
C21	C23	1.390110
C21	C22	1.387824
C22	H48	1.082848
C22	C24	1.387530
C23	H49	1.082834
C23	C25	1.387431
C24	H50	1.082428
C24	C26	1.387672
C25	H51	1.082537
C25	C26	1.388755
C26	H52	1.082047

Solvation input


CPCM Dielectric	-0.02627353Eh
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	-1117.86962279	Eh
Nuclear Repulsion	2155.13728679	Eh
Electronic Energy	-3273.00690959	Eh
One Electron Energy	-5800.04708767	Eh
Two Electron Energy	2527.04017808	Eh
Potential Energy	-2230.66656092	Eh
Kinetic Energy	1112.79693813	Eh
Virial Ratio	2.00455850
Dispersion correction	-0.023860390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.49706	32.70998	0.21292
y	-16.98908	16.00658	-0.98250
z	8.51844	-7.62581	0.89263
μ [Debye]			3.41722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86962279	Eh
Final Single Point Energy	-1117.89348318
CPCM Dielectric	-0.02627353	Eh
Nuclear Repulsion	2155.13728679	Eh
Dispersion correction	-0.023860390	Eh

Report data

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