Phenothrin_RS_CONF781_octanol

Title:	Phenothrin_RS_CONF781_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462313
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF781_octanol
O	-1.565871	1.803449	0.464332
O	-0.967207	-0.325440	0.797523
O	3.177393	0.276942	-2.134990
C	-3.575049	-1.032584	-0.736628
C	-3.991193	-0.914124	0.687806
C	-3.179667	0.210263	0.042776
C	-4.632022	-0.800932	-1.790914
C	-2.546682	-2.053836	-1.155660
C	-3.448372	-1.792834	1.754529
C	-1.797886	0.487017	0.467626
C	-3.296084	-1.443851	3.034112
C	-2.790328	-2.417106	4.054430
C	-3.586608	-0.069636	3.552804
C	-0.250924	2.269452	0.797082
C	0.630586	2.292291	-0.419445
C	1.526057	1.256045	-0.663512
C	0.525576	3.343321	-1.326087
C	2.315790	1.282931	-1.806900
C	1.313342	3.355369	-2.467182
C	2.214108	2.330877	-2.712192
C	3.780133	-0.469061	-1.157508
C	3.742159	-1.848969	-1.289782
C	4.462919	0.126464	-0.103968
C	4.400661	-2.641377	-0.359672
C	5.106921	-0.677771	0.824543
C	5.079866	-2.061170	0.702244
H	-5.026820	-0.618499	0.838586
H	-3.747058	1.101639	-0.198263
H	-4.186282	-0.448225	-2.723214
H	-5.369960	-0.062587	-1.474045
H	-5.165287	-1.728798	-2.008794
H	-1.997744	-1.708407	-2.034001
H	-3.050073	-2.982938	-1.431492
H	-1.818706	-2.293915	-0.386210
H	-3.196084	-2.809388	1.465639
H	-2.583148	-3.396342	3.622679
H	-3.513327	-2.551548	4.863488
H	-1.870704	-2.053227	4.520817
H	-4.285403	-0.109515	4.392602
H	-4.008252	0.595151	2.800860
H	-2.674004	0.396282	3.935380
H	0.184643	1.672999	1.599180
H	-0.402657	3.279919	1.174927
H	1.599043	0.434644	0.038100
H	-0.167258	4.154317	-1.137394
H	1.236669	4.175021	-3.169868
H	2.835643	2.340454	-3.598924
H	3.207572	-2.297051	-2.118075
H	4.498674	1.204780	-0.008365
H	4.374451	-3.718249	-0.465877
H	5.639562	-0.216011	1.645930
H	5.588092	-2.681719	1.428552

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	1.336725
O1	C14	1.434213
O2	C10	1.207868
O3	C21	1.369411
O3	C18	1.364557
C4	C5	1.488698
C4	C8	1.508669
C4	C6	1.519364
C4	C7	1.510753
C5	H27	1.087498
C5	C6	1.529341
C5	C9	1.484818
C6	C10	1.471873
C6	H28	1.083782
C7	H29	1.091911
C7	H30	1.090922
C7	H31	1.092144
C8	H32	1.091850
C8	H34	1.086112
C8	H33	1.092116
C9	H35	1.086503
C9	C11	1.335033
C11	C12	1.498020
C11	C13	1.497302
C12	H38	1.093450
C12	H36	1.090062
C12	H37	1.093333
C13	H40	1.088644
C13	H41	1.093750
C13	H39	1.093236
C14	H42	1.090338
C14	H43	1.089419
C14	C15	1.502504
C15	C16	1.391130
C15	C17	1.392010
C16	C18	1.389869
C16	H44	1.082722
C17	H45	1.083208
C17	C19	1.386657
C18	C20	1.388555
C19	C20	1.385999
C19	H46	1.082347
C20	H47	1.082909
C21	C23	1.389530
C21	C22	1.386753
C22	H48	1.082880
C22	C24	1.388035
C23	H49	1.083136
C23	C25	1.386963
C24	H50	1.082414
C24	C26	1.387669
C25	H51	1.082407
C25	C26	1.389058
C26	H52	1.082080

Solvation input


CPCM Dielectric	-0.02522643Eh
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	-1117.86623466	Eh
Nuclear Repulsion	2254.89892313	Eh
Electronic Energy	-3372.76515779	Eh
One Electron Energy	-6000.23795362	Eh
Two Electron Energy	2627.47279584	Eh
Potential Energy	-2230.67242683	Eh
Kinetic Energy	1112.80619217	Eh
Virial Ratio	2.00454710
Dispersion correction	-0.024430064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.12825	22.51060	-0.61764
y	-9.82654	10.50963	0.68309
z	11.06444	-10.65974	0.40470
μ [Debye]			2.55685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86623466	Eh
Final Single Point Energy	-1117.89066472
CPCM Dielectric	-0.02522643	Eh
Nuclear Repulsion	2254.89892313	Eh
Dispersion correction	-0.024430064	Eh

Report data

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