Phenothrin_RR_CONF815_octanol

Title:	Phenothrin_RR_CONF815_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410479
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_CONF815_octanol
O	0.255493	-1.605611	-1.409640
O	-0.048810	-2.743233	0.488386
O	2.638402	2.363208	0.944974
C	-3.039495	-2.698536	-0.518445
C	-2.847947	-1.711908	0.591491
C	-1.907239	-1.684084	-0.588103
C	-4.171432	-2.479416	-1.491029
C	-2.758324	-4.156840	-0.255361
C	-3.770421	-0.568806	0.812110
C	-0.497883	-2.079380	-0.415822
C	-4.815987	-0.585592	1.642798
C	-5.679097	0.623903	1.832551
C	-5.213486	-1.787925	2.441832
C	1.659963	-1.871490	-1.358606
C	2.354682	-1.083478	-0.283756
C	2.162392	0.292779	-0.201511
C	3.200077	-1.717243	0.618384
C	2.828071	1.021265	0.774423
C	3.859348	-0.977671	1.589970
C	3.681522	0.393743	1.672342
C	2.503780	3.202137	-0.125261
C	3.239367	3.050367	-1.294848
C	1.636639	4.274800	0.029489
C	3.089352	3.980668	-2.313680
C	1.507469	5.203692	-0.992829
C	2.227062	5.059264	-2.170640
H	-2.416110	-2.140774	1.491872
H	-2.064781	-0.886524	-1.306553
H	-3.988152	-3.018206	-2.423482
H	-4.316116	-1.427657	-1.739913
H	-5.110259	-2.851709	-1.073163
H	-2.033041	-4.320929	0.538922
H	-2.392604	-4.658231	-1.154383
H	-3.682503	-4.657304	0.041613
H	-3.564144	0.344614	0.261116
H	-6.719144	0.411279	1.570623
H	-5.345410	1.466970	1.227157
H	-5.684782	0.943459	2.878295
H	-4.589880	-2.659720	2.249409
H	-6.248437	-2.067450	2.226883
H	-5.171181	-1.576746	3.513934
H	2.025583	-1.578886	-2.343301
H	1.847687	-2.940885	-1.241758
H	1.493358	0.789915	-0.894503
H	3.340681	-2.789634	0.565557
H	4.516266	-1.472502	2.293458
H	4.191356	0.974122	2.431097
H	3.928141	2.224273	-1.418454
H	1.072789	4.384628	0.947311
H	3.661834	3.860473	-3.224474
H	0.833466	6.041096	-0.865956
H	2.119953	5.782423	-2.968352

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	1.430326
O1	C10	1.334056
O2	C10	1.208288
O3	C18	1.365970
O3	C21	1.366502
C4	C8	1.508284
C4	C7	1.508381
C4	C5	1.497359
C4	C6	1.521831
C5	C6	1.509022
C5	C9	1.485366
C5	H27	1.086782
C6	H28	1.084939
C6	C10	1.473847
C7	H31	1.092982
C7	H29	1.092408
C7	H30	1.090447
C8	H34	1.092138
C8	H32	1.088047
C8	H33	1.092421
C9	H35	1.086499
C9	C11	1.335490
C11	C13	1.497353
C11	C12	1.497946
C12	H37	1.090234
C12	H38	1.093494
C12	H36	1.093395
C13	H41	1.093521
C13	H39	1.089008
C13	H40	1.093371
C14	H42	1.090376
C14	H43	1.092016
C14	C15	1.502964
C15	C16	1.392057
C15	C17	1.389319
C16	C18	1.387900
C16	H44	1.083969
C17	H45	1.082859
C17	C19	1.387654
C18	C20	1.388676
C19	H46	1.082264
C19	C20	1.385346
C20	H47	1.082811
C21	C23	1.387979
C21	C22	1.389984
C22	H48	1.082645
C22	C24	1.387798
C23	C25	1.387321
C23	H49	1.082768
C24	C26	1.388299
C24	H50	1.082464
C25	H51	1.082415
C25	C26	1.387772
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02561866Eh
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	-1117.86925200	Eh
Nuclear Repulsion	2205.52035682	Eh
Electronic Energy	-3323.38960882	Eh
One Electron Energy	-5900.90731231	Eh
Two Electron Energy	2577.51770349	Eh
Potential Energy	-2230.67718231	Eh
Kinetic Energy	1112.80793031	Eh
Virial Ratio	2.00454824
Dispersion correction	-0.023556187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.26706	31.70349	-0.56357
y	-11.17506	11.34181	0.16674
z	1.35149	-2.42993	-1.07844
μ [Debye]			3.12181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.869252	Eh
Final Single Point Energy	-1117.89280819
CPCM Dielectric	-0.02561866	Eh
Nuclear Repulsion	2205.52035682	Eh
Dispersion correction	-0.023556187	Eh

Report data

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