Phenothrin_RR_CONF365_octanol

Title:	Phenothrin_RR_CONF365_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417389
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_CONF365_octanol
O	0.037128	-2.614021	-1.118618
O	-0.902422	-0.590504	-1.218831
O	3.608385	2.042985	-0.736828
C	-2.621121	-1.991957	1.080547
C	-3.436598	-1.709050	-0.148841
C	-2.115694	-2.431785	-0.283045
C	-3.041968	-3.096512	2.018405
C	-1.969599	-0.830951	1.791922
C	-4.687641	-2.430308	-0.461022
C	-0.965878	-1.758097	-0.917184
C	-5.853520	-1.882027	-0.819549
C	-7.041887	-2.740510	-1.136462
C	-6.100788	-0.409759	-0.950460
C	1.244503	-2.090920	-1.676030
C	1.978442	-1.201744	-0.711938
C	2.428978	0.044570	-1.126805
C	2.219709	-1.618190	0.593915
C	3.134417	0.855514	-0.250621
C	2.913111	-0.792102	1.465893
C	3.380562	0.447037	1.053124
C	3.444813	3.187898	-0.007495
C	2.288915	3.445980	0.720160
C	4.467662	4.124841	-0.065356
C	2.169707	4.651543	1.396531
C	4.329800	5.329422	0.608755
C	3.184752	5.597501	1.346235
H	-3.402873	-0.672080	-0.465462
H	-2.159416	-3.502039	-0.456005
H	-3.431740	-3.971297	1.499164
H	-3.817192	-2.744217	2.702331
H	-2.195003	-3.427091	2.623079
H	-1.036691	-1.137026	2.270749
H	-2.633196	-0.460941	2.576301
H	-1.748197	0.008213	1.135034
H	-4.639543	-3.514165	-0.403920
H	-6.814938	-3.804402	-1.065749
H	-7.410984	-2.542822	-2.146712
H	-7.873458	-2.527574	-0.459158
H	-5.280681	0.209165	-0.591191
H	-6.996984	-0.121771	-0.395001
H	-6.287751	-0.140062	-1.993881
H	1.042503	-1.569615	-2.614042
H	1.839810	-2.973688	-1.910746
H	2.231531	0.390465	-2.134746
H	1.873777	-2.586434	0.934291
H	3.103963	-1.119222	2.479843
H	3.932498	1.078347	1.738327
H	1.483203	2.723359	0.758000
H	5.362298	3.911832	-0.637252
H	1.268697	4.851924	1.962037
H	5.128865	6.058152	0.560704
H	3.082542	6.536006	1.874894

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	1.429020
O1	C10	1.333868
O2	C10	1.207597
O3	C21	1.367300
O3	C18	1.367893
C4	C6	1.519305
C4	C7	1.508884
C4	C8	1.509460
C4	C5	1.502143
C5	H27	1.084755
C5	C6	1.511669
C5	C9	1.477423
C6	H28	1.085021
C6	C10	1.475827
C7	H30	1.092172
C7	H29	1.089395
C7	H31	1.091908
C8	H34	1.088447
C8	H32	1.092371
C8	H33	1.092025
C9	C11	1.337321
C9	H35	1.086425
C11	C13	1.498617
C11	C12	1.499881
C12	H36	1.090125
C12	H37	1.093580
C12	H38	1.093432
C13	H40	1.092995
C13	H41	1.093809
C13	H39	1.088447
C14	C15	1.502922
C14	H42	1.091984
C14	H43	1.090303
C15	C16	1.388667
C15	C17	1.391722
C16	C18	1.386713
C16	H44	1.083778
C17	C19	1.386929
C17	H45	1.083061
C18	C20	1.388233
C19	C20	1.387211
C19	H46	1.082371
C20	H47	1.082908
C21	C22	1.390032
C21	C23	1.388319
C22	C24	1.387469
C22	H48	1.082952
C23	H49	1.082964
C23	C25	1.387244
C24	C26	1.388410
C24	H50	1.082483
C25	H51	1.082525
C25	C26	1.388120
C26	H52	1.081998

Solvation input


CPCM Dielectric	-0.02592875Eh
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	-1117.87053229	Eh
Nuclear Repulsion	2189.32898095	Eh
Electronic Energy	-3307.19951324	Eh
One Electron Energy	-5868.51553926	Eh
Two Electron Energy	2561.31602602	Eh
Potential Energy	-2230.67413535	Eh
Kinetic Energy	1112.80360306	Eh
Virial Ratio	2.00455330
Dispersion correction	-0.023608408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.18082	32.80380	-0.37703
y	-10.57055	9.75197	-0.81858
z	7.24058	-6.38426	0.85632
μ [Debye]			3.15992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87053229	Eh
Final Single Point Energy	-1117.8941407
CPCM Dielectric	-0.02592875	Eh
Nuclear Repulsion	2189.32898095	Eh
Dispersion correction	-0.023608408	Eh

Report data

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