Phenothrin_RS_CONF268_octanol

Title:	Phenothrin_RS_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406022
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_CONF268_octanol
O	-1.781574	2.157261	0.407162
O	-0.803312	0.164482	0.638291
O	3.502016	0.825084	-1.559033
C	-3.542243	-0.804621	-0.600266
C	-3.585816	-1.064155	0.866094
C	-3.182464	0.317087	0.364727
C	-4.855748	-0.628832	-1.324619
C	-2.476262	-1.445268	-1.454535
C	-2.647802	-2.007647	1.527555
C	-1.804443	0.821905	0.489003
C	-2.159135	-1.882358	2.762688
C	-1.229459	-2.907364	3.338293
C	-2.444316	-0.708362	3.647389
C	-0.503616	2.800081	0.477887
C	0.349634	2.497941	-0.722115
C	1.553538	1.827192	-0.562493
C	-0.073339	2.860901	-1.997997
C	2.311638	1.489112	-1.675262
C	0.705965	2.544519	-3.100305
C	1.896049	1.846370	-2.948632
C	3.608963	-0.251363	-0.722188
C	4.858252	-0.478459	-0.158366
C	2.551780	-1.119172	-0.468549
C	5.049111	-1.580798	0.661715
C	2.755468	-2.209681	0.365079
C	3.999347	-2.448031	0.933780
H	-4.584088	-1.052823	1.298351
H	-3.937502	1.088652	0.464875
H	-5.610703	-0.159213	-0.692467
H	-5.248956	-1.595917	-1.645679
H	-4.734854	-0.008822	-2.215337
H	-2.836440	-2.404144	-1.832936
H	-1.542771	-1.633368	-0.929934
H	-2.249627	-0.818722	-2.319932
H	-2.368281	-2.886929	0.953100
H	-0.261233	-2.460433	3.581897
H	-1.051634	-3.733951	2.649990
H	-1.621579	-3.322658	4.270657
H	-1.529664	-0.137733	3.834001
H	-2.805670	-1.035573	4.625942
H	-3.183638	-0.025066	3.232044
H	0.009593	2.527904	1.402583
H	-0.739772	3.862582	0.529431
H	1.882397	1.546784	0.431020
H	-1.008118	3.391659	-2.132764
H	0.380182	2.829934	-4.092220
H	2.496429	1.580121	-3.809596
H	5.674606	0.202818	-0.365717
H	1.576352	-0.957334	-0.909557
H	6.025686	-1.754947	1.095519
H	1.928686	-2.879839	0.564793
H	4.148966	-3.301913	1.581472

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	1.338057
O1	C14	1.432270
O2	C10	1.206961
O3	C18	1.368007
O3	C21	1.367657
C4	C6	1.522787
C4	C7	1.510260
C4	C8	1.508814
C4	C5	1.489788
C5	H27	1.087898
C5	C9	1.485792
C5	C6	1.523775
C6	H28	1.084170
C6	C10	1.472830
C7	H29	1.090924
C7	H31	1.091974
C7	H30	1.092220
C8	H34	1.092170
C8	H33	1.087195
C8	H32	1.091952
C9	C11	1.334184
C9	H35	1.086861
C11	C12	1.498751
C11	C13	1.497428
C12	H38	1.093403
C12	H37	1.090243
C12	H36	1.093870
C13	H39	1.094089
C13	H41	1.089037
C13	H40	1.093256
C14	C15	1.503106
C14	H42	1.092029
C14	H43	1.089649
C15	C16	1.387360
C15	C17	1.392308
C16	H44	1.083441
C16	C18	1.388261
C17	C19	1.386541
C17	H45	1.083364
C18	C20	1.386297
C19	C20	1.388062
C19	H46	1.082355
C20	H47	1.082868
C21	C22	1.389313
C21	C23	1.391065
C22	H48	1.083313
C22	C24	1.387123
C23	H49	1.082654
C23	C25	1.387672
C24	H50	1.082688
C24	C26	1.388566
C25	H51	1.082851
C25	C26	1.388332
C26	H52	1.082130

Solvation input


CPCM Dielectric	-0.02474606Eh
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	-1117.86470680	Eh
Nuclear Repulsion	2321.91472137	Eh
Electronic Energy	-3439.77942816	Eh
One Electron Energy	-6134.29509390	Eh
Two Electron Energy	2694.51566573	Eh
Potential Energy	-2230.66529319	Eh
Kinetic Energy	1112.80058639	Eh
Virial Ratio	2.00455079
Dispersion correction	-0.026634314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.35224	19.16858	-1.18366
y	-12.74743	13.09180	0.34437
z	9.12284	-8.89480	0.22805
μ [Debye]			3.18654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8647068	Eh
Final Single Point Energy	-1117.89134111
CPCM Dielectric	-0.02474606	Eh
Nuclear Repulsion	2321.91472137	Eh
Dispersion correction	-0.026634314	Eh

Report data

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