Phenothrin_RR_CONF125_octanol

Title:	Phenothrin_RR_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410662
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_CONF125_octanol
O	0.643365	-2.771024	-0.035602
O	-0.157228	-1.281599	1.429907
O	3.035354	2.188865	0.105316
C	-2.939356	-2.304963	0.419919
C	-2.580973	-1.039267	-0.295075
C	-1.586130	-2.191026	-0.258772
C	-3.910429	-3.271553	-0.215978
C	-3.052609	-2.271682	1.924739
C	-3.165138	-0.641709	-1.590213
C	-0.324153	-2.014276	0.482591
C	-3.546531	0.589868	-1.945673
C	-4.089894	0.858568	-3.316978
C	-3.464407	1.799691	-1.064519
C	1.986577	-2.598915	0.447664
C	2.628281	-1.437777	-0.255913
C	2.588214	-0.168864	0.309679
C	3.199257	-1.612910	-1.513283
C	3.068587	0.921607	-0.402890
C	3.716260	-0.522955	-2.197308
C	3.640133	0.751713	-1.655777
C	1.975393	2.583125	0.878058
C	0.660860	2.275992	0.543064
C	2.258815	3.354186	1.996031
C	-0.367675	2.740186	1.349519
C	1.217776	3.822812	2.785596
C	-0.097524	3.512181	2.471816
H	-2.316742	-0.223388	0.368974
H	-1.490490	-2.762086	-1.175627
H	-4.939314	-2.948247	-0.044110
H	-3.799423	-4.265439	0.222020
H	-3.770649	-3.373466	-1.291603
H	-2.448233	-1.494145	2.385762
H	-2.760854	-3.229383	2.361598
H	-4.091225	-2.086738	2.207520
H	-3.271334	-1.431080	-2.328896
H	-5.114281	1.237862	-3.267682
H	-4.090961	-0.032265	-3.945176
H	-3.502474	1.627537	-3.826534
H	-4.407316	2.351811	-1.084144
H	-2.697379	2.490556	-1.426434
H	-3.243116	1.571760	-0.023649
H	2.492031	-3.531971	0.202838
H	2.000611	-2.479761	1.531449
H	2.170625	-0.034545	1.298782
H	3.240660	-2.600095	-1.957191
H	4.167898	-0.659846	-3.171311
H	4.021899	1.607285	-2.198702
H	0.432545	1.683180	-0.334147
H	3.286998	3.586687	2.244020
H	-1.390665	2.498919	1.090696
H	1.442002	4.424977	3.656634
H	-0.906923	3.870333	3.094223

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	1.437841
O1	C10	1.333148
O2	C10	1.209168
O3	C21	1.369704
O3	C18	1.365767
C4	C8	1.509443
C4	C5	1.497211
C4	C7	1.510511
C4	C6	1.518165
C5	C9	1.475359
C5	C6	1.522360
C5	H27	1.084637
C6	H28	1.084380
C6	C10	1.474261
C7	H29	1.092094
C7	H31	1.089447
C7	H30	1.091776
C8	H34	1.092196
C8	H32	1.087371
C8	H33	1.092318
C9	C11	1.337383
C9	H35	1.086295
C11	C12	1.499307
C11	C13	1.498949
C12	H36	1.093464
C12	H37	1.090054
C12	H38	1.093628
C13	H39	1.092840
C13	H41	1.088270
C13	H40	1.093896
C14	H42	1.089044
C14	H43	1.090406
C14	C15	1.501681
C15	C17	1.392000
C15	C16	1.389834
C16	H44	1.082011
C16	C18	1.388395
C17	H45	1.083191
C17	C19	1.386789
C18	C20	1.387535
C19	H46	1.082311
C19	C20	1.387022
C20	H47	1.082828
C21	C23	1.387345
C21	C22	1.390881
C22	C24	1.386986
C22	H48	1.083076
C23	H49	1.082920
C23	C25	1.388087
C24	C26	1.388707
C24	H50	1.082454
C25	H51	1.082399
C25	C26	1.387431
C26	H52	1.082031

Solvation input


CPCM Dielectric	-0.02485251Eh
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	-1117.86897128	Eh
Nuclear Repulsion	2305.37180804	Eh
Electronic Energy	-3423.24077932	Eh
One Electron Energy	-6100.66022213	Eh
Two Electron Energy	2677.41944281	Eh
Potential Energy	-2230.67508456	Eh
Kinetic Energy	1112.80611328	Eh
Virial Ratio	2.00454963
Dispersion correction	-0.025892090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.93931	28.29825	-0.64106
y	-4.21964	3.58713	-0.63252
z	-5.42230	4.74331	-0.67900
μ [Debye]			2.86679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86897128	Eh
Final Single Point Energy	-1117.89486337
CPCM Dielectric	-0.02485251	Eh
Nuclear Repulsion	2305.37180804	Eh
Dispersion correction	-0.025892090	Eh

Report data

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