Phenothrin_RR_CONF184_octanol

Title:	Phenothrin_RR_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410635
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_RR_CONF184_octanol
O	0.040637	-2.100379	-1.162283
O	-0.615031	0.031025	-0.977992
O	3.810779	1.804552	0.318644
C	-2.308821	-1.112263	1.404119
C	-3.178962	-0.941162	0.207262
C	-1.873345	-1.710640	0.073891
C	-2.686487	-2.120970	2.462309
C	-1.608668	0.099304	1.970831
C	-4.474094	-1.642655	0.036508
C	-0.776806	-1.140859	-0.726616
C	-5.156633	-1.713005	-1.109829
C	-6.477082	-2.416586	-1.187104
C	-4.675245	-1.119229	-2.397527
C	1.210233	-1.719992	-1.901691
C	2.297810	-1.273550	-0.967847
C	2.567005	0.077662	-0.798945
C	3.009409	-2.214818	-0.227532
C	3.516061	0.482033	0.130792
C	3.974234	-1.801061	0.677037
C	4.224846	-0.449675	0.872272
C	2.794074	2.713630	0.428515
C	3.033369	3.986038	-0.072300
C	1.588541	2.414741	1.053702
C	2.059228	4.965375	0.055452
C	0.620826	3.402525	1.165688
C	0.847538	4.678926	0.668959
H	-3.132635	0.050264	-0.235093
H	-1.958929	-2.789678	0.014243
H	-3.414196	-1.699113	3.158939
H	-1.807017	-2.409000	3.041516
H	-3.113743	-3.032916	2.045786
H	-1.430723	0.875354	1.229709
H	-0.649850	-0.171600	2.418312
H	-2.224441	0.538347	2.758924
H	-4.899451	-2.117833	0.915592
H	-7.263127	-1.742800	-1.538606
H	-6.786674	-2.819567	-0.222685
H	-6.439428	-3.243690	-1.901346
H	-3.694393	-0.653777	-2.321907
H	-5.375834	-0.365728	-2.765588
H	-4.617475	-1.885833	-3.174102
H	0.972014	-0.953262	-2.639974
H	1.502607	-2.623083	-2.436058
H	2.029430	0.812611	-1.384824
H	2.811186	-3.271334	-0.362007
H	4.530345	-2.533295	1.247787
H	4.965382	-0.121585	1.590861
H	3.977019	4.205645	-0.555994
H	1.398372	1.427623	1.455777
H	2.249563	5.956513	-0.335736
H	-0.317254	3.167676	1.652605
H	0.087076	5.443204	0.760135

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	1.435052
O1	C10	1.333678
O2	C10	1.209410
O3	C18	1.367919
O3	C21	1.368278
C4	C5	1.489593
C4	C8	1.509726
C4	C7	1.509930
C4	C6	1.522235
C5	C9	1.482773
C5	H27	1.086623
C5	C6	1.521355
C6	H28	1.084069
C6	C10	1.472365
C7	H30	1.091746
C7	H31	1.089809
C7	H29	1.092162
C8	H32	1.087741
C8	H33	1.092227
C8	H34	1.092257
C9	H35	1.086053
C9	C11	1.336000
C11	C12	1.498193
C11	C13	1.497488
C12	H38	1.093463
C12	H36	1.093347
C12	H37	1.090112
C13	H39	1.088317
C13	H40	1.092729
C13	H41	1.092743
C14	H43	1.089314
C14	H42	1.090727
C14	C15	1.501399
C15	C16	1.388081
C15	C17	1.392991
C16	C18	1.388753
C16	H44	1.082770
C17	H45	1.083329
C17	C19	1.385759
C18	C20	1.385730
C19	C20	1.388224
C19	H46	1.082211
C20	H47	1.082777
C21	C23	1.390505
C21	C22	1.388200
C22	H48	1.082895
C22	C24	1.387217
C23	H49	1.082696
C23	C25	1.387347
C24	H50	1.082409
C24	C26	1.388033
C25	H51	1.082699
C25	C26	1.388286
C26	H52	1.082006

Solvation input


CPCM Dielectric	-0.02411945Eh
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	-1117.86857886	Eh
Nuclear Repulsion	2272.32998203	Eh
Electronic Energy	-3390.19856089	Eh
One Electron Energy	-6034.63296074	Eh
Two Electron Energy	2644.43439985	Eh
Potential Energy	-2230.68640908	Eh
Kinetic Energy	1112.81783022	Eh
Virial Ratio	2.00453870
Dispersion correction	-0.025722184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.62408	29.93497	-0.68911
y	-9.55913	8.46238	-1.09675
z	2.57975	-2.47792	0.10183
μ [Debye]			3.30249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86857886	Eh
Final Single Point Energy	-1117.89430104
CPCM Dielectric	-0.02411945	Eh
Nuclear Repulsion	2272.32998203	Eh
Dispersion correction	-0.025722184	Eh

Report data

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