Phenothrin_RS_CONF137_octanol

Title:	Phenothrin_RS_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406068
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_CONF137_octanol
O	-1.725802	1.826963	-0.743143
O	-1.034429	1.019969	1.221201
O	2.887103	0.440848	-2.230010
C	-1.893604	-1.708639	-0.107533
C	-3.030519	-1.305285	0.775732
C	-2.447823	-0.296264	-0.214289
C	-2.220335	-2.607078	-1.277508
C	-0.514842	-1.959910	0.450058
C	-2.914860	-1.169818	2.239984
C	-1.667902	0.879917	0.203219
C	-3.914934	-1.302263	3.119726
C	-3.654709	-1.177593	4.591597
C	-5.348365	-1.570113	2.774811
C	-0.967770	3.011781	-0.554457
C	0.491487	2.850431	-0.892172
C	1.020421	1.670234	-1.392863
C	1.326777	3.955085	-0.727840
C	2.372277	1.601668	-1.709154
C	2.666569	3.878441	-1.066187
C	3.205223	2.694364	-1.555052
C	2.932117	-0.667930	-1.432176
C	3.078148	-0.593531	-0.051793
C	2.868017	-1.901863	-2.068780
C	3.166040	-1.767020	0.685079
C	2.960705	-3.064501	-1.318563
C	3.108249	-3.005100	0.061199
H	-3.995317	-1.663324	0.434448
H	-3.059603	-0.116497	-1.090651
H	-2.190145	-3.656080	-0.974986
H	-1.498319	-2.475035	-2.086248
H	-3.213852	-2.408130	-1.681404
H	0.236939	-1.800829	-0.325516
H	-0.435413	-2.999840	0.773388
H	-0.248905	-1.335177	1.297736
H	-1.928982	-0.971218	2.642275
H	-2.610813	-0.952770	4.810516
H	-3.916764	-2.100679	5.116230
H	-4.268856	-0.388307	5.033874
H	-5.533313	-1.724301	1.713718
H	-5.980827	-0.738880	3.098830
H	-5.711572	-2.454368	3.305170
H	-1.081244	3.392937	0.463281
H	-1.419211	3.744700	-1.224392
H	0.402494	0.797047	-1.564094
H	0.921980	4.882588	-0.340094
H	3.304374	4.743638	-0.939991
H	4.254405	2.623255	-1.812200
H	3.131833	0.362572	0.453348
H	2.751228	-1.947360	-3.144556
H	3.282610	-1.705650	1.759590
H	2.910463	-4.022943	-1.819406
H	3.177554	-3.914428	0.643462

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	1.340093
O1	C14	1.419158
O2	C10	1.207141
O3	C18	1.372530
O3	C21	1.366731
C4	C8	1.508320
C4	C5	1.495135
C4	C7	1.510890
C4	C6	1.520973
C5	C9	1.475047
C5	H27	1.084206
C5	C6	1.528986
C6	C10	1.471731
C6	H28	1.083790
C7	H29	1.092170
C7	H31	1.090774
C7	H30	1.092155
C8	H34	1.086081
C8	H33	1.091927
C8	H32	1.091786
C9	H35	1.083160
C9	C11	1.338520
C11	C12	1.499888
C11	C13	1.498477
C12	H37	1.093618
C12	H36	1.090041
C12	H38	1.093507
C13	H39	1.088071
C13	H41	1.093209
C13	H40	1.093593
C14	H42	1.092679
C14	H43	1.090771
C14	C15	1.506491
C15	C17	1.394624
C15	C16	1.386841
C16	C18	1.390056
C16	H44	1.083333
C17	C19	1.383978
C17	H45	1.083729
C18	C20	1.382581
C19	H46	1.082260
C19	C20	1.389667
C20	H47	1.082573
C21	C22	1.390078
C21	C23	1.389951
C22	H48	1.082674
C22	C24	1.388446
C23	H49	1.083053
C23	C25	1.386775
C24	C26	1.387591
C24	H50	1.082557
C25	C26	1.388899
C25	H51	1.082580
C26	H52	1.081994

Solvation input


CPCM Dielectric	-0.02611523Eh
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	-1117.86766774	Eh
Nuclear Repulsion	2311.74417659	Eh
Electronic Energy	-3429.61184432	Eh
One Electron Energy	-6113.54817616	Eh
Two Electron Energy	2683.93633183	Eh
Potential Energy	-2230.65802384	Eh
Kinetic Energy	1112.79035610	Eh
Virial Ratio	2.00456268
Dispersion correction	-0.026989349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.37704	19.51156	-0.86548
y	-15.24764	15.19068	-0.05695
z	14.10326	-14.30978	-0.20652
μ [Debye]			2.26627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86766774	Eh
Final Single Point Energy	-1117.89465708
CPCM Dielectric	-0.02611523	Eh
Nuclear Repulsion	2311.74417659	Eh
Dispersion correction	-0.026989349	Eh

Report data

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