Phenothrin_RR_CONF416_octanol

Title:	Phenothrin_RR_CONF416_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417372
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_CONF416_octanol
O	-0.178960	-0.671446	1.626979
O	-0.566558	-2.703057	0.774238
O	4.011331	1.687508	-0.770317
C	-2.550803	-1.019265	-1.003150
C	-3.306932	-1.826822	0.010758
C	-2.161327	-0.946577	0.465233
C	-3.179302	0.224904	-1.582494
C	-1.675374	-1.746784	-1.993928
C	-4.683854	-1.485194	0.419793
C	-0.909804	-1.557856	0.952739
C	-5.730192	-2.316131	0.477024
C	-7.080504	-1.816014	0.896088
C	-5.688709	-3.774362	0.134084
C	1.120961	-1.066910	2.091080
C	2.136436	-0.936482	0.992237
C	2.586952	0.332944	0.638680
C	2.607334	-2.052184	0.310103
C	3.491595	0.480117	-0.403620
C	3.520655	-1.893667	-0.723206
C	3.959116	-0.632985	-1.092352
C	3.288176	2.837812	-0.600872
C	1.978553	2.951510	-1.052167
C	3.933855	3.917818	-0.017522
C	1.315218	4.160520	-0.905221
C	3.262016	5.125597	0.111824
C	1.950685	5.250615	-0.324358
H	-3.069342	-2.885169	-0.007298
H	-2.430639	-0.018444	0.958217
H	-2.411892	0.886154	-1.989558
H	-3.748228	0.797174	-0.851238
H	-3.856433	-0.035450	-2.398932
H	-0.807002	-1.144781	-2.270483
H	-2.242208	-1.940024	-2.906775
H	-1.315567	-2.706107	-1.629203
H	-4.853701	-0.447189	0.692365
H	-7.071867	-0.751375	1.131960
H	-7.445265	-2.352546	1.776372
H	-7.821366	-1.978483	0.107896
H	-4.695034	-4.143335	-0.113153
H	-6.338973	-3.984756	-0.719619
H	-6.069006	-4.375921	0.963778
H	1.098340	-2.077649	2.499486
H	1.342087	-0.379026	2.906176
H	2.235136	1.197010	1.190563
H	2.267253	-3.041929	0.585090
H	3.889020	-2.761033	-1.255510
H	4.667173	-0.508530	-1.902150
H	1.479499	2.110244	-1.517423
H	4.955964	3.814607	0.325167
H	0.295201	4.250183	-1.256243
H	3.768529	5.969461	0.562526
H	1.427893	6.191928	-0.217210

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	1.435819
O1	C10	1.332087
O2	C10	1.208787
O3	C21	1.369257
O3	C18	1.364692
C4	C8	1.509073
C4	C7	1.509506
C4	C6	1.520896
C4	C5	1.500629
C5	H27	1.084838
C5	C9	1.476460
C5	C6	1.514526
C6	H28	1.084893
C6	C10	1.475681
C7	H30	1.088993
C7	H31	1.092182
C7	H29	1.091728
C8	H32	1.092227
C8	H33	1.091756
C8	H34	1.087560
C9	H35	1.086553
C9	C11	1.337369
C11	C13	1.498588
C11	C12	1.499691
C12	H38	1.093855
C12	H37	1.093534
C12	H36	1.090489
C13	H41	1.093111
C13	H40	1.093580
C13	H39	1.088420
C14	H43	1.089249
C14	H42	1.090367
C14	C15	1.501884
C15	C16	1.392627
C15	C17	1.389907
C16	H44	1.083955
C16	C18	1.387958
C17	H45	1.082067
C17	C19	1.388168
C18	C20	1.389937
C19	H46	1.082296
C19	C20	1.384860
C20	H47	1.082870
C21	C22	1.389859
C21	C23	1.386943
C22	C24	1.386835
C22	H48	1.083165
C23	H49	1.082957
C23	C25	1.388102
C24	C26	1.389074
C24	H50	1.082447
C25	C26	1.387614
C25	H51	1.082494
C26	H52	1.082064

Solvation input


CPCM Dielectric	-0.02466929Eh
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	-1117.87049112	Eh
Nuclear Repulsion	2211.68906846	Eh
Electronic Energy	-3329.55955958	Eh
One Electron Energy	-5912.90550841	Eh
Two Electron Energy	2583.34594883	Eh
Potential Energy	-2230.66763964	Eh
Kinetic Energy	1112.79714853	Eh
Virial Ratio	2.00455909
Dispersion correction	-0.023472346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.97004	33.20970	-0.76034
y	-8.94664	9.84421	0.89757
z	-4.58377	4.67261	0.08884
μ [Debye]			2.99851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87049112	Eh
Final Single Point Energy	-1117.89396347
CPCM Dielectric	-0.02466929	Eh
Nuclear Repulsion	2211.68906846	Eh
Dispersion correction	-0.023472346	Eh

Report data

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