Phenothrin_RS_CONF329_octanol

Title:	Phenothrin_RS_CONF329_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410129
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_CONF329_octanol
O	-1.860572	1.231002	-0.153575
O	-3.457104	1.841608	1.271872
O	2.970174	0.100845	-1.419972
C	-3.503050	-1.102870	-1.069241
C	-3.008263	-1.561205	0.261337
C	-3.713965	-0.204742	0.131607
C	-4.772839	-1.748218	-1.578672
C	-2.547344	-0.768936	-2.190483
C	-1.565413	-1.667716	0.593700
C	-3.014705	1.048524	0.469879
C	-1.072780	-1.654259	1.835374
C	0.390254	-1.837041	2.097523
C	-1.923989	-1.468014	3.054331
C	-1.075093	2.371526	0.207795
C	0.178958	2.339874	-0.614852
C	1.000433	1.215479	-0.595356
C	0.533818	3.438150	-1.388929
C	2.165320	1.203833	-1.348730
C	1.705583	3.416696	-2.133341
C	2.528471	2.302918	-2.116435
C	3.302350	-0.590774	-0.288795
C	3.440542	-1.966989	-0.412533
C	3.556654	0.039986	0.923229
C	3.834815	-2.716235	0.686451
C	3.943467	-0.724067	2.015229
C	4.082332	-2.101166	1.906031
H	-3.636420	-2.295080	0.759599
H	-4.725278	-0.191115	0.521768
H	-5.464797	-1.989326	-0.770376
H	-4.545757	-2.676837	-2.106435
H	-5.294266	-1.089388	-2.276164
H	-1.555137	-0.468930	-1.867357
H	-2.947680	0.029989	-2.817227
H	-2.426037	-1.648892	-2.825767
H	-0.874401	-1.809917	-0.232110
H	0.568258	-2.692016	2.755932
H	0.806954	-0.965399	2.608746
H	0.957062	-1.998576	1.180839
H	-2.037837	-2.411659	3.596045
H	-2.922065	-1.095176	2.828722
H	-1.456403	-0.768511	3.751078
H	-0.839211	2.331311	1.274556
H	-1.630630	3.292697	0.021201
H	0.727551	0.352611	0.002085
H	-0.106472	4.311072	-1.414199
H	1.980404	4.274208	-2.733620
H	3.442156	2.278687	-2.696879
H	3.242811	-2.444726	-1.364155
H	3.463789	1.114384	1.021630
H	3.941529	-3.788722	0.586133
H	4.142816	-0.231858	2.958562
H	4.385605	-2.688372	2.762745

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	1.431209
O1	C10	1.324393
O2	C10	1.211566
O3	C18	1.367278
O3	C21	1.366835
C4	C5	1.491752
C4	C7	1.512732
C4	C6	1.514317
C4	C8	1.510652
C5	H27	1.086931
C5	C9	1.484461
C5	C6	1.534548
C6	C10	1.474472
C6	H28	1.084050
C7	H31	1.091988
C7	H29	1.091000
C7	H30	1.091986
C8	H33	1.091494
C8	H32	1.085766
C8	H34	1.092073
C9	C11	1.335898
C9	H35	1.086131
C11	C13	1.498366
C11	C12	1.497531
C12	H37	1.093045
C12	H36	1.093696
C12	H38	1.089805
C13	H40	1.089065
C13	H39	1.094021
C13	H41	1.092427
C14	H42	1.093269
C14	H43	1.091785
C14	C15	1.500131
C15	C16	1.392647
C15	C17	1.389723
C16	C18	1.387325
C16	H44	1.084408
C17	H45	1.082868
C17	C19	1.388396
C18	C20	1.388970
C19	C20	1.384894
C19	H46	1.082215
C20	H47	1.082738
C21	C22	1.388660
C21	C23	1.389795
C22	C24	1.387295
C22	H48	1.083012
C23	H49	1.082884
C23	C25	1.387755
C24	C26	1.388146
C24	H50	1.082442
C25	H51	1.082537
C25	C26	1.388384
C26	H52	1.082009

Solvation input


CPCM Dielectric	-0.02515412Eh
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	-1117.86429419	Eh
Nuclear Repulsion	2348.93083779	Eh
Electronic Energy	-3466.79513198	Eh
One Electron Energy	-6187.00783490	Eh
Two Electron Energy	2720.21270292	Eh
Potential Energy	-2230.66539019	Eh
Kinetic Energy	1112.80109600	Eh
Virial Ratio	2.00454996
Dispersion correction	-0.029481964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.26781	12.88801	0.62020
y	-12.71904	12.08949	-0.62955
z	4.75469	-4.85988	-0.10519
μ [Debye]			2.26212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86429419	Eh
Final Single Point Energy	-1117.89377615
CPCM Dielectric	-0.02515412	Eh
Nuclear Repulsion	2348.93083779	Eh
Dispersion correction	-0.029481964	Eh

Report data

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