Phenothrin_RR_CONF346_octanol

Title:	Phenothrin_RR_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461785
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF346_octanol
O	0.012132	-2.548012	-1.200066
O	-1.008081	-0.561363	-1.175909
O	3.531707	2.173782	-0.826873
C	-2.599238	-2.113894	1.109513
C	-3.462531	-1.835889	-0.087858
C	-2.112680	-2.489263	-0.279891
C	-2.941110	-3.264135	2.024222
C	-1.981067	-0.945425	1.838368
C	-4.684780	-2.611154	-0.384753
C	-1.014700	-1.742270	-0.923167
C	-5.892577	-2.114516	-0.672541
C	-7.045626	-3.025279	-0.973600
C	-6.224088	-0.654282	-0.731554
C	1.173265	-1.953077	-1.780850
C	1.912679	-1.073537	-0.811830
C	2.352215	0.179395	-1.217402
C	2.177146	-1.507260	0.483972
C	3.071720	0.981022	-0.343079
C	2.883900	-0.690763	1.353907
C	3.342156	0.554882	0.950204
C	3.462601	3.296450	-0.047852
C	4.538811	4.171220	-0.097512
C	2.342015	3.592964	0.719352
C	4.489469	5.355835	0.623618
C	2.311532	4.776263	1.442970
C	3.380542	5.661612	1.400243
H	-3.489226	-0.789880	-0.374364
H	-2.110096	-3.554615	-0.485426
H	-3.708837	-2.966381	2.741621
H	-2.062056	-3.574682	2.592608
H	-3.309102	-4.139237	1.489871
H	-1.826020	-0.074430	1.204502
H	-1.017030	-1.218917	2.273217
H	-2.632934	-0.636713	2.658123
H	-4.576932	-3.692180	-0.373664
H	-7.853031	-2.890071	-0.248744
H	-6.757273	-4.076437	-0.961930
H	-7.474367	-2.806014	-1.955220
H	-6.493471	-0.359333	-1.748729
H	-5.416089	-0.005022	-0.402304
H	-7.094750	-0.434890	-0.109324
H	0.913113	-1.403632	-2.688098
H	1.793817	-2.799839	-2.075835
H	2.136021	0.538646	-2.216872
H	1.839013	-2.480553	0.817413
H	3.093672	-1.030704	2.359859
H	3.905792	1.176496	1.634602
H	5.404238	3.927540	-0.701169
H	1.496567	2.916784	0.749638
H	5.328860	6.038030	0.581487
H	1.438650	5.008482	2.039483
H	3.347499	6.583654	1.965491

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	1.428106
O1	C10	1.334270
O2	C10	1.207669
O3	C21	1.368222
O3	C18	1.366865
C4	C8	1.509531
C4	C5	1.502085
C4	C7	1.508848
C4	C6	1.519238
C5	H27	1.084865
C5	C6	1.511910
C5	C9	1.477523
C6	H28	1.085001
C6	C10	1.475589
C7	H30	1.091897
C7	H29	1.092119
C7	H31	1.089382
C8	H32	1.088328
C8	H33	1.092364
C8	H34	1.091894
C9	H35	1.086449
C9	C11	1.337253
C11	C12	1.499883
C11	C13	1.498554
C12	H38	1.093377
C12	H37	1.090054
C12	H36	1.093435
C13	H41	1.092408
C13	H39	1.092798
C13	H40	1.087569
C14	C15	1.503105
C14	H42	1.092093
C14	H43	1.090462
C15	C16	1.388351
C15	C17	1.391819
C16	C18	1.387348
C16	H44	1.083855
C17	C19	1.386707
C17	H45	1.082966
C18	C20	1.388277
C19	C20	1.387302
C19	H46	1.082360
C20	H47	1.082816
C21	C23	1.390049
C21	C22	1.387774
C22	H48	1.082934
C22	C24	1.387723
C23	C25	1.387353
C23	H49	1.083014
C24	H50	1.082470
C24	C26	1.387936
C25	C26	1.388687
C25	H51	1.082440
C26	H52	1.082016

Solvation input


CPCM Dielectric	-0.02597237Eh
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	-1117.87067272	Eh
Nuclear Repulsion	2182.88653434	Eh
Electronic Energy	-3300.75720706	Eh
One Electron Energy	-5855.63504488	Eh
Two Electron Energy	2554.87783782	Eh
Potential Energy	-2230.67708679	Eh
Kinetic Energy	1112.80641407	Eh
Virial Ratio	2.00455089
Dispersion correction	-0.023534440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.83931	32.54147	-0.29784
y	-12.16513	11.35590	-0.80923
z	8.12341	-7.27645	0.84696
μ [Debye]			3.07221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87067272	Eh
Final Single Point Energy	-1117.89420716
CPCM Dielectric	-0.02597237	Eh
Nuclear Repulsion	2182.88653434	Eh
Dispersion correction	-0.023534440	Eh

Report data

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