Phenothrin_RS_CONF61_octanol

Title:	Phenothrin_RS_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405930
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_CONF61_octanol
O	-2.339433	2.125823	-0.555662
O	-2.098344	0.260442	-1.758377
O	2.220598	0.829558	1.022645
C	-4.343405	-0.929652	0.055538
C	-3.084641	-1.127431	0.829950
C	-3.421760	0.256993	0.249372
C	-5.625214	-0.854979	0.853828
C	-4.543249	-1.568913	-1.296287
C	-1.948102	-1.933301	0.334425
C	-2.570069	0.829122	-0.803994
C	-0.814007	-2.164099	1.004920
C	0.255954	-3.041365	0.429100
C	-0.485688	-1.580547	2.344572
C	-1.488154	2.833519	-1.443715
C	-0.025317	2.523090	-1.263706
C	0.454414	1.768028	-0.202065
C	0.874929	3.048521	-2.186882
C	1.818734	1.545249	-0.071834
C	2.235165	2.833271	-2.035977
C	2.723055	2.083313	-0.975749
C	3.162227	-0.153456	0.915877
C	3.368631	-0.891407	-0.244105
C	3.882995	-0.439293	2.069065
C	4.316377	-1.905981	-0.241909
C	4.817622	-1.463087	2.057807
C	5.045118	-2.198042	0.902014
H	-3.213236	-1.143309	1.907323
H	-3.753254	0.985119	0.980324
H	-6.381460	-0.270147	0.326404
H	-5.472461	-0.395800	1.831533
H	-6.033127	-1.854489	1.018042
H	-4.939550	-2.577689	-1.166091
H	-3.642461	-1.645396	-1.897134
H	-5.275572	-1.004257	-1.876319
H	-2.058613	-2.399860	-0.638317
H	-0.007024	-3.420072	-0.558625
H	0.453457	-3.899023	1.078022
H	1.200937	-2.499187	0.341557
H	-0.237205	-2.367979	3.060707
H	-1.285969	-0.979883	2.772803
H	0.399083	-0.943005	2.273834
H	-1.667293	3.885794	-1.220475
H	-1.785197	2.669090	-2.481994
H	-0.210015	1.349683	0.544326
H	0.511182	3.632469	-3.024096
H	2.929290	3.254285	-2.751799
H	3.787911	1.924126	-0.862882
H	2.798992	-0.692578	-1.142643
H	3.706544	0.136723	2.969011
H	4.475386	-2.477466	-1.147339
H	5.375191	-1.680959	2.959633
H	5.780295	-2.991832	0.893812

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	1.340259
O1	C14	1.419207
O2	C10	1.206967
O3	C21	1.365423
O3	C18	1.368062
C4	C6	1.514968
C4	C7	1.511912
C4	C5	1.491079
C4	C8	1.508649
C5	H27	1.085137
C5	C9	1.478747
C5	C6	1.538619
C6	H28	1.083673
C6	C10	1.470472
C7	H30	1.090911
C7	H29	1.091839
C7	H31	1.091961
C8	H33	1.085489
C8	H34	1.091591
C8	H32	1.091620
C9	H35	1.084489
C9	C11	1.337536
C11	C13	1.497663
C11	C12	1.498660
C12	H38	1.092984
C12	H36	1.090035
C12	H37	1.093474
C13	H39	1.092997
C13	H40	1.088406
C13	H41	1.092833
C14	C15	1.506208
C14	H43	1.092380
C14	H42	1.090509
C15	C16	1.388287
C15	C17	1.392399
C16	C18	1.388510
C16	H44	1.083318
C17	H45	1.083621
C17	C19	1.385405
C18	C20	1.387217
C19	C20	1.387284
C19	H46	1.082342
C20	H47	1.082588
C21	C23	1.389623
C21	C22	1.390228
C22	H48	1.082309
C22	C24	1.388376
C23	H49	1.082974
C23	C25	1.386293
C24	H50	1.082443
C24	C26	1.387416
C25	H51	1.082424
C25	C26	1.388442
C26	H52	1.081968

Solvation input


CPCM Dielectric	-0.02575825Eh
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	-1117.86699017	Eh
Nuclear Repulsion	2326.97242498	Eh
Electronic Energy	-3444.83941515	Eh
One Electron Energy	-6144.12205651	Eh
Two Electron Energy	2699.28264136	Eh
Potential Energy	-2230.67007601	Eh
Kinetic Energy	1112.80308584	Eh
Virial Ratio	2.00455058
Dispersion correction	-0.027686981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.03932	13.94622	-0.09310
y	-14.79110	15.12152	0.33042
z	3.98547	-3.60643	0.37904
μ [Debye]			1.29985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86699017	Eh
Final Single Point Energy	-1117.89467715
CPCM Dielectric	-0.02575825	Eh
Nuclear Repulsion	2326.97242498	Eh
Dispersion correction	-0.027686981	Eh

Report data

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