Phenothrin_RS_CONF194_octanol

Title:	Phenothrin_RS_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417014
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_CONF194_octanol
O	-2.324015	0.682083	-1.304482
O	-3.264798	2.614184	-0.686743
O	3.217803	-0.311204	-1.292656
C	-4.752159	-0.771728	-0.254470
C	-3.840802	-0.620158	0.914789
C	-4.226240	0.610911	0.085306
C	-6.223441	-0.956085	0.043168
C	-4.324987	-1.519686	-1.494269
C	-2.457824	-1.157865	0.941360
C	-3.238283	1.402940	-0.668839
C	-1.493647	-0.717169	1.752967
C	-0.129510	-1.333931	1.754268
C	-1.684599	0.417456	2.712542
C	-1.269888	1.331011	-2.026106
C	-0.002370	1.347701	-1.218891
C	1.038358	0.495691	-1.562565
C	0.144883	2.202199	-0.127401
C	2.228009	0.512873	-0.843247
C	1.331408	2.205082	0.588149
C	2.384822	1.371355	0.236037
C	4.163824	-0.790503	-0.425138
C	5.495429	-0.659608	-0.788909
C	3.808820	-1.440713	0.750621
C	6.482135	-1.187416	0.032918
C	4.805076	-1.954452	1.567242
C	6.143049	-1.830502	1.214744
H	-4.335359	-0.615622	1.882661
H	-4.949976	1.263236	0.560190
H	-6.837913	-0.602161	-0.787286
H	-6.531651	-0.413665	0.938115
H	-6.454342	-2.011799	0.200021
H	-3.254423	-1.520560	-1.675595
H	-4.811042	-1.105624	-2.379821
H	-4.640237	-2.561881	-1.410318
H	-2.230972	-1.982273	0.272123
H	0.629374	-0.588675	1.501350
H	-0.047630	-2.156755	1.043810
H	0.132502	-1.715895	2.745103
H	-1.757588	0.050121	3.740640
H	-2.578592	1.005535	2.509392
H	-0.827551	1.094635	2.688835
H	-1.563754	2.339129	-2.318939
H	-1.133967	0.744157	-2.933885
H	0.936317	-0.179502	-2.404427
H	-0.654065	2.875525	0.154783
H	1.450889	2.876828	1.428500
H	3.309884	1.405825	0.797032
H	5.756537	-0.152681	-1.709564
H	2.767333	-1.551471	1.027194
H	7.521263	-1.086581	-0.252742
H	4.529514	-2.461266	2.483157
H	6.914822	-2.236188	1.855501

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	1.326485
O1	C14	1.432841
O2	C10	1.211666
O3	C18	1.364098
O3	C21	1.370135
C4	C7	1.512365
C4	C8	1.509642
C4	C5	1.490205
C4	C6	1.517804
C5	C9	1.484070
C5	H27	1.086915
C5	C6	1.533667
C6	H28	1.083899
C6	C10	1.473806
C7	H30	1.090937
C7	H31	1.091994
C7	H29	1.092013
C8	H34	1.092063
C8	H32	1.085812
C8	H33	1.091741
C9	C11	1.335124
C9	H35	1.085812
C11	C13	1.498206
C11	C12	1.497086
C12	H38	1.093755
C12	H37	1.090181
C12	H36	1.093288
C13	H39	1.094188
C13	H41	1.092550
C13	H40	1.089188
C14	H42	1.090142
C14	H43	1.089465
C14	C15	1.502823
C15	C17	1.393987
C15	C16	1.388217
C16	C18	1.390318
C16	H44	1.083988
C17	H45	1.082272
C17	C19	1.385591
C18	C20	1.387961
C19	H46	1.082455
C19	C20	1.388800
C20	H47	1.082425
C21	C22	1.386591
C21	C23	1.389680
C22	H48	1.082940
C22	C24	1.388369
C23	H49	1.083261
C23	C25	1.386839
C24	C26	1.387534
C24	H50	1.082385
C25	C26	1.389169
C25	H51	1.082449
C26	H52	1.082028

Solvation input


CPCM Dielectric	-0.02479556Eh
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	-1117.86262275	Eh
Nuclear Repulsion	2304.70574612	Eh
Electronic Energy	-3422.56836887	Eh
One Electron Energy	-6098.75834183	Eh
Two Electron Energy	2676.18997295	Eh
Potential Energy	-2230.66969977	Eh
Kinetic Energy	1112.80707702	Eh
Virial Ratio	2.00454306
Dispersion correction	-0.029143461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.25539	17.76555	0.51016
y	-8.79837	7.66289	-1.13548
z	9.58860	-8.96018	0.62842
μ [Debye]			3.54441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86262275	Eh
Final Single Point Energy	-1117.89176622
CPCM Dielectric	-0.02479556	Eh
Nuclear Repulsion	2304.70574612	Eh
Dispersion correction	-0.029143461	Eh

Report data

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