Phenothrin_RR_CONF102_octanol

Title:	Phenothrin_RR_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410682
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_CONF102_octanol
O	0.082293	-2.178677	0.216189
O	-0.588396	-1.117155	-1.641290
O	3.308773	1.777749	0.772331
C	-2.363791	0.365154	0.536277
C	-3.205842	-0.543886	-0.293753
C	-1.942065	-1.085753	0.335142
C	-2.805925	0.713691	1.936702
C	-1.605901	1.479623	-0.142218
C	-4.525401	-1.044423	0.174253
C	-0.777427	-1.439759	-0.492434
C	-4.993159	-2.277953	-0.032831
C	-6.331836	-2.704395	0.486998
C	-4.233988	-3.334270	-0.775709
C	1.306803	-2.598605	-0.375286
C	2.459694	-1.710084	0.009296
C	2.299910	-0.343913	0.213803
C	3.723705	-2.279310	0.131804
C	3.406629	0.440598	0.515378
C	4.817922	-1.487159	0.444662
C	4.670110	-0.122397	0.632029
C	2.389131	2.561218	0.131002
C	1.775094	3.550784	0.886629
C	2.119924	2.438951	-1.227427
C	0.890968	4.428986	0.276743
C	1.222685	3.315590	-1.820325
C	0.606373	4.313369	-1.076781
H	-3.125696	-0.371811	-1.365211
H	-2.075017	-1.715482	1.207754
H	-3.309325	-0.113908	2.436917
H	-3.491597	1.563930	1.926406
H	-1.945773	0.993239	2.548315
H	-2.211662	2.388197	-0.139397
H	-1.359375	1.259088	-1.178634
H	-0.677647	1.705711	0.388037
H	-5.149990	-0.339114	0.715887
H	-6.828871	-1.912469	1.047553
H	-6.235021	-3.572285	1.145089
H	-6.993867	-3.008840	-0.327834
H	-3.950825	-4.151344	-0.105981
H	-3.327502	-2.962957	-1.250372
H	-4.858557	-3.779065	-1.554391
H	1.216131	-2.654120	-1.462328
H	1.482626	-3.611378	-0.011492
H	1.324713	0.121495	0.146129
H	3.851721	-3.345334	-0.011789
H	5.798030	-1.935336	0.543582
H	5.521324	0.500606	0.875907
H	1.996868	3.636520	1.943162
H	2.604537	1.676961	-1.824772
H	0.418749	5.202516	0.868549
H	1.012289	3.219161	-2.877824
H	-0.087803	4.995534	-1.549573

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	1.423238
O1	C10	1.336886
O2	C10	1.208171
O3	C18	1.365128
O3	C21	1.367797
C4	C7	1.509354
C4	C8	1.508905
C4	C5	1.491427
C4	C6	1.524283
C5	C9	1.486877
C5	H27	1.088143
C5	C6	1.512039
C6	H28	1.084291
C6	C10	1.471932
C7	H29	1.090205
C7	H31	1.091824
C7	H30	1.092318
C8	H34	1.092676
C8	H33	1.087920
C8	H32	1.091999
C9	H35	1.086710
C9	C11	1.335394
C11	C12	1.498042
C11	C13	1.498003
C12	H36	1.090143
C12	H37	1.093476
C12	H38	1.093125
C13	H39	1.093767
C13	H40	1.088529
C13	H41	1.092829
C14	C15	1.505500
C14	H42	1.092229
C14	H43	1.090399
C15	C17	1.391672
C15	C16	1.390603
C16	C18	1.389688
C16	H44	1.082679
C17	H45	1.083242
C17	C19	1.386612
C18	C20	1.388148
C19	C20	1.385471
C19	H46	1.082247
C20	H47	1.082670
C21	C23	1.390234
C21	C22	1.388256
C22	C24	1.387400
C22	H48	1.082957
C23	H49	1.082728
C23	C25	1.387466
C24	H50	1.082393
C24	C26	1.387944
C25	C26	1.388618
C25	H51	1.082529
C26	H52	1.082017

Solvation input


CPCM Dielectric	-0.02389335Eh
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	-1117.86856505	Eh
Nuclear Repulsion	2297.52134398	Eh
Electronic Energy	-3415.38990903	Eh
One Electron Energy	-6084.65995765	Eh
Two Electron Energy	2669.27004862	Eh
Potential Energy	-2230.66006567	Eh
Kinetic Energy	1112.79150063	Eh
Virial Ratio	2.00456246
Dispersion correction	-0.027312257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.55213	28.04229	-0.50984
y	-5.92664	5.35184	-0.57480
z	2.17343	-1.63125	0.54218
μ [Debye]			2.39021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86856505	Eh
Final Single Point Energy	-1117.89587731
CPCM Dielectric	-0.02389335	Eh
Nuclear Repulsion	2297.52134398	Eh
Dispersion correction	-0.027312257	Eh

Report data

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