Phenothrin_RS_CONF252_octanol

Title:	Phenothrin_RS_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416992
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_CONF252_octanol
O	-1.608473	0.845779	-0.925990
O	-3.536216	1.177072	-1.991037
O	3.511036	0.637821	-0.194927
C	-2.685866	-2.001213	-0.444272
C	-2.836081	-1.206436	0.807317
C	-3.380151	-0.648690	-0.505318
C	-3.596471	-3.191495	-0.633085
C	-1.322995	-2.205946	-1.059096
C	-1.668967	-0.656470	1.544146
C	-2.861761	0.535809	-1.215046
C	-1.684168	0.426991	2.322486
C	-0.467190	0.861983	3.081313
C	-2.886432	1.304143	2.482472
C	-1.008975	1.976364	-1.570793
C	0.274743	2.240498	-0.843029
C	1.298422	1.298411	-0.889576
C	0.435536	3.398575	-0.093056
C	2.461851	1.511501	-0.165280
C	1.616152	3.614482	0.605565
C	2.628789	2.669967	0.583683
C	3.288101	-0.711852	-0.218040
C	4.127693	-1.477362	-1.014693
C	2.308826	-1.314033	0.563186
C	3.986111	-2.857771	-1.026993
C	2.171433	-2.694159	0.531896
C	3.004516	-3.471991	-0.261680
H	-3.646050	-1.533865	1.455341
H	-4.457306	-0.710614	-0.611411
H	-3.742565	-3.412447	-1.692495
H	-4.579441	-3.026652	-0.189633
H	-3.167347	-4.080390	-0.165377
H	-0.884091	-3.128323	-0.672545
H	-0.617183	-1.404671	-0.857031
H	-1.401931	-2.314046	-2.142776
H	-0.745374	-1.225483	1.475593
H	-0.679841	0.958760	4.149382
H	-0.125802	1.845281	2.744416
H	0.362285	0.163431	2.968426
H	-2.634211	2.345346	2.263406
H	-3.247685	1.287035	3.514584
H	-3.715320	1.018448	1.836627
H	-1.667026	2.845127	-1.519060
H	-0.833920	1.745736	-2.624737
H	1.181796	0.404402	-1.491601
H	-0.361118	4.130999	-0.052337
H	1.742940	4.518813	1.186230
H	3.545215	2.826983	1.138586
H	4.888656	-0.994967	-1.615540
H	1.660043	-0.720105	1.195359
H	4.644357	-3.452901	-1.646886
H	1.409510	-3.162625	1.141730
H	2.892884	-4.548111	-0.278298

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	1.432966
O1	C10	1.323014
O2	C10	1.211722
O3	C18	1.365644
O3	C21	1.368156
C4	C6	1.521538
C4	C5	1.490205
C4	C7	1.510504
C4	C8	1.509086
C5	C6	1.526468
C5	C9	1.485777
C5	H27	1.087748
C6	C10	1.474951
C6	H28	1.084137
C7	H29	1.092022
C7	H30	1.090895
C7	H31	1.092260
C8	H33	1.086758
C8	H34	1.091915
C8	H32	1.092171
C9	H35	1.086968
C9	C11	1.334141
C11	C13	1.496807
C11	C12	1.498690
C12	H37	1.094039
C12	H38	1.090297
C12	H36	1.093324
C13	H41	1.088941
C13	H39	1.093485
C13	H40	1.093641
C14	H43	1.092992
C14	H42	1.091080
C14	C15	1.499113
C15	C16	1.391982
C15	C17	1.389049
C16	H44	1.084107
C16	C18	1.386932
C17	H45	1.082941
C17	C19	1.388719
C18	C20	1.389553
C19	C20	1.384926
C19	H46	1.082156
C20	H47	1.082778
C21	C23	1.389934
C21	C22	1.387651
C22	H48	1.082953
C22	C24	1.387705
C23	H49	1.083196
C23	C25	1.387301
C24	C26	1.387984
C24	H50	1.082467
C25	H51	1.082536
C25	C26	1.388817
C26	H52	1.082022

Solvation input


CPCM Dielectric	-0.02687814Eh
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	-1117.86305394	Eh
Nuclear Repulsion	2382.09237992	Eh
Electronic Energy	-3499.95543385	Eh
One Electron Energy	-6253.13204546	Eh
Two Electron Energy	2753.17661161	Eh
Potential Energy	-2230.67517454	Eh
Kinetic Energy	1112.81212060	Eh
Virial Ratio	2.00453889
Dispersion correction	-0.030838119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.18972	13.65663	0.46691
y	-9.10574	8.44486	-0.66088
z	9.51669	-8.64271	0.87398
μ [Debye]			3.02741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86305394	Eh
Final Single Point Energy	-1117.89389206
CPCM Dielectric	-0.02687814	Eh
Nuclear Repulsion	2382.09237992	Eh
Dispersion correction	-0.030838119	Eh

Report data

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