Phenothrin_RS_CONF13_octanol

Title:	Phenothrin_RS_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410215
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_CONF13_octanol
O	-1.762376	2.091715	0.077767
O	-2.122152	0.653941	-1.596032
O	3.153191	0.916498	-0.393986
C	-3.371895	-1.203859	0.572585
C	-1.904284	-1.458551	0.732531
C	-2.432141	-0.023350	0.694363
C	-4.244522	-1.443085	1.781861
C	-4.060423	-1.541378	-0.725826
C	-1.069252	-2.036774	-0.343203
C	-2.108442	0.894115	-0.412859
C	-0.480135	-3.236474	-0.291680
C	0.335577	-3.739199	-1.444123
C	-0.589817	-4.188256	0.860076
C	-1.283279	3.088671	-0.812702
C	0.211887	3.032674	-0.995592
C	0.971601	1.949529	-0.573017
C	0.837448	4.113703	-1.610849
C	2.350497	1.958262	-0.756496
C	2.210027	4.103950	-1.800016
C	2.977985	3.032166	-1.371236
C	2.753806	0.009894	0.551986
C	2.291317	0.409334	1.800348
C	2.889124	-1.335539	0.243798
C	1.944651	-0.555327	2.734554
C	2.558364	-2.289896	1.196052
C	2.075722	-1.906331	2.438783
H	-1.606850	-1.745764	1.736142
H	-2.438518	0.467961	1.660303
H	-5.155776	-0.842858	1.733742
H	-3.732019	-1.194007	2.712207
H	-4.541692	-2.492354	1.838774
H	-4.442821	-2.562934	-0.672553
H	-3.414785	-1.483518	-1.597270
H	-4.913955	-0.882451	-0.896373
H	-0.934338	-1.455256	-1.247563
H	-0.073013	-4.675237	-1.835515
H	1.361222	-3.958690	-1.135131
H	0.377192	-3.023084	-2.264878
H	-1.247505	-5.023794	0.602864
H	-0.983255	-3.735233	1.768729
H	0.382000	-4.626440	1.098493
H	-1.560325	4.040892	-0.359056
H	-1.789000	3.032316	-1.779223
H	0.508590	1.099078	-0.091799
H	0.251864	4.965190	-1.936790
H	2.694066	4.946898	-2.276094
H	4.051636	3.026952	-1.510878
H	2.199140	1.460223	2.044956
H	3.255175	-1.632184	-0.731230
H	1.578182	-0.244698	3.704491
H	2.671097	-3.339630	0.957348
H	1.809354	-2.653746	3.174533

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	1.419997
O1	C10	1.339672
O2	C10	1.207381
O3	C21	1.369782
O3	C18	1.364186
C4	C7	1.510316
C4	C6	1.513793
C4	C5	1.498110
C4	C8	1.507933
C5	H27	1.085446
C5	C9	1.479467
C5	C6	1.529670
C6	H28	1.083728
C6	C10	1.473928
C7	H29	1.092232
C7	H30	1.090983
C7	H31	1.092023
C8	H33	1.086099
C8	H32	1.092082
C8	H34	1.091690
C9	C11	1.337533
C9	H35	1.083620
C11	C13	1.498153
C11	C12	1.498747
C12	H38	1.090042
C12	H37	1.093435
C12	H36	1.093755
C13	H39	1.094000
C13	H40	1.088886
C13	H41	1.092372
C14	C15	1.507351
C14	H43	1.092288
C14	H42	1.090538
C15	C17	1.392297
C15	C16	1.388862
C16	C18	1.391077
C16	H44	1.081303
C17	H45	1.083594
C17	C19	1.385587
C18	C20	1.387414
C19	H46	1.082361
C19	C20	1.386482
C20	H47	1.082707
C21	C22	1.389912
C21	C23	1.386896
C22	H48	1.082912
C22	C24	1.386899
C23	H49	1.082899
C23	C25	1.388160
C24	C26	1.389198
C24	H50	1.082390
C25	C26	1.387244
C25	H51	1.082418
C26	H52	1.082086

Solvation input


CPCM Dielectric	-0.02593491Eh
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	-1117.86586689	Eh
Nuclear Repulsion	2370.19936428	Eh
Electronic Energy	-3488.06523117	Eh
One Electron Energy	-6230.32501265	Eh
Two Electron Energy	2742.25978149	Eh
Potential Energy	-2230.65572370	Eh
Kinetic Energy	1112.78985682	Eh
Virial Ratio	2.00456152
Dispersion correction	-0.029146036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.21438	14.74660	-0.46778
y	-21.60560	21.43855	-0.16704
z	4.11445	-2.82284	1.29161
μ [Debye]			3.51742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86586689	Eh
Final Single Point Energy	-1117.89501292
CPCM Dielectric	-0.02593491	Eh
Nuclear Repulsion	2370.19936428	Eh
Dispersion correction	-0.029146036	Eh

Report data

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