Phenothrin_RR_CONF785_octanol

Title:	Phenothrin_RR_CONF785_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417299
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_CONF785_octanol
O	0.067995	-2.175440	-1.132676
O	-0.452451	-2.860495	0.929615
O	2.204922	2.610591	-0.889568
C	-3.178088	-3.555776	-0.504857
C	-3.318634	-2.329478	0.345775
C	-2.186874	-2.412315	-0.655971
C	-4.126601	-3.760309	-1.661123
C	-2.769091	-4.848937	0.155593
C	-4.394997	-1.335841	0.138149
C	-0.795345	-2.515364	-0.176452
C	-5.326198	-0.988686	1.031910
C	-6.358494	0.048167	0.704885
C	-5.440490	-1.573505	2.407039
C	1.466806	-2.167311	-0.812094
C	1.849198	-0.907784	-0.088348
C	1.904442	0.290751	-0.793091
C	2.135297	-0.915165	1.271913
C	2.226598	1.470175	-0.139111
C	2.457247	0.270547	1.917143
C	2.496739	1.470952	1.224834
C	3.076427	3.633631	-0.636295
C	4.421853	3.413322	-0.365051
C	2.574798	4.924327	-0.726562
C	5.259582	4.502422	-0.172320
C	3.427190	6.003791	-0.543493
C	4.769941	5.799071	-0.258725
H	-3.005021	-2.471433	1.374811
H	-2.307030	-1.830346	-1.563531
H	-5.064823	-4.197289	-1.312273
H	-3.696920	-4.445660	-2.394522
H	-4.367853	-2.833509	-2.180830
H	-2.161347	-4.704352	1.046124
H	-2.209526	-5.483564	-0.535139
H	-3.660914	-5.402080	0.457538
H	-4.419051	-0.849161	-0.832948
H	-6.328841	0.872053	1.423366
H	-7.367539	-0.369702	0.758486
H	-6.222000	0.467994	-0.291849
H	-6.445224	-1.972599	2.568979
H	-5.289876	-0.804899	3.169941
H	-4.735143	-2.378944	2.602538
H	1.967768	-2.224491	-1.777819
H	1.739616	-3.054704	-0.239468
H	1.698212	0.311750	-1.857322
H	2.105794	-1.842742	1.828473
H	2.670284	0.265550	2.978205
H	2.733980	2.388745	1.747680
H	4.820219	2.407982	-0.307676
H	1.525520	5.080863	-0.943715
H	6.306986	4.330950	0.040401
H	3.033758	7.009455	-0.617007
H	5.430996	6.642469	-0.109115

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	1.435100
O1	C10	1.332392
O2	C10	1.208336
O3	C21	1.367581
O3	C18	1.365359
C4	C8	1.508555
C4	C6	1.520804
C4	C7	1.509457
C4	C5	1.499045
C5	C9	1.479520
C5	H27	1.085090
C5	C6	1.513683
C6	C10	1.475436
C6	H28	1.084800
C7	H30	1.091882
C7	H31	1.089613
C7	H29	1.092203
C8	H32	1.087797
C8	H34	1.092010
C8	H33	1.092234
C9	H35	1.086492
C9	C11	1.336585
C11	C13	1.498685
C11	C12	1.499215
C12	H37	1.093462
C12	H38	1.090121
C12	H36	1.093564
C13	H41	1.088332
C13	H40	1.093371
C13	H39	1.093156
C14	C15	1.502145
C14	H43	1.090776
C14	H42	1.089430
C15	C17	1.390042
C15	C16	1.391474
C16	C18	1.386548
C16	H44	1.084232
C17	C19	1.387763
C17	H45	1.082141
C18	C20	1.390440
C19	C20	1.386299
C19	H46	1.082249
C20	H47	1.082587
C21	C22	1.390065
C21	C23	1.387687
C22	C24	1.387470
C22	H48	1.082911
C23	H49	1.082887
C23	C25	1.387562
C24	H50	1.082455
C24	C26	1.388709
C25	H51	1.082383
C25	C26	1.387798
C26	H52	1.081988

Solvation input


CPCM Dielectric	-0.02474415Eh
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	-1117.87023512	Eh
Nuclear Repulsion	2150.63256384	Eh
Electronic Energy	-3268.50279897	Eh
One Electron Energy	-5791.14229412	Eh
Two Electron Energy	2522.63949516	Eh
Potential Energy	-2230.67312713	Eh
Kinetic Energy	1112.80289201	Eh
Virial Ratio	2.00455368
Dispersion correction	-0.022555483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.00302	30.98863	-0.01439
y	-14.20739	14.43472	0.22734
z	4.17773	-4.47278	-0.29505
μ [Debye]			0.94745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87023512	Eh
Final Single Point Energy	-1117.89279061
CPCM Dielectric	-0.02474415	Eh
Nuclear Repulsion	2150.63256384	Eh
Dispersion correction	-0.022555483	Eh

Report data

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