Phenothrin_RS_CONF340_octanol

Title:	Phenothrin_RS_CONF340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462237
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_RS_CONF340_octanol
O	-1.765933	1.259698	0.073322
O	-3.175878	2.044943	1.606395
O	3.028848	0.049340	-1.560638
C	-3.847884	-0.775304	-0.743484
C	-3.155432	-1.401100	0.418580
C	-3.724515	0.018083	0.543220
C	-5.253411	-1.249818	-1.037253
C	-3.094257	-0.406796	-1.998527
C	-1.699949	-1.680608	0.446537
C	-2.879167	1.199069	0.790929
C	-1.013141	-1.922350	1.566275
C	0.440618	-2.275679	1.530041
C	-1.647118	-1.875081	2.926445
C	-0.894847	2.375016	0.296652
C	0.240213	2.271771	-0.677474
C	1.103739	1.179334	-0.631234
C	0.442154	3.272628	-1.619230
C	2.168976	1.108968	-1.517726
C	1.506676	3.187075	-2.506763
C	2.376437	2.111831	-2.458366
C	3.396134	-0.611429	-0.420822
C	3.686038	0.052943	0.765244
C	3.537088	-1.989119	-0.512348
C	4.100605	-0.680869	1.867373
C	3.965563	-2.708156	0.594346
C	4.240335	-2.060435	1.790573
H	-3.753246	-2.115517	0.978996
H	-4.637239	0.083000	1.124361
H	-5.828250	-0.476732	-1.551427
H	-5.794153	-1.514860	-0.127604
H	-5.234995	-2.132512	-1.679834
H	-2.042504	-0.185330	-1.845732
H	-3.548883	0.461254	-2.479989
H	-3.150070	-1.236353	-2.706552
H	-1.179659	-1.736394	-0.504693
H	0.819879	-2.346099	0.511263
H	0.626187	-3.234263	2.023189
H	1.038199	-1.534785	2.068134
H	-2.078226	-2.843610	3.196225
H	-2.446764	-1.136358	2.990668
H	-0.912122	-1.635626	3.696369
H	-0.527677	2.353116	1.325878
H	-1.433822	3.313134	0.152254
H	0.940380	0.393364	0.097427
H	-0.231036	4.119754	-1.661005
H	1.664581	3.967969	-3.239119
H	3.211325	2.043283	-3.144459
H	3.595263	1.129604	0.836549
H	3.313517	-2.492532	-1.444813
H	4.322463	-0.163576	2.792068
H	4.073570	-3.782567	0.519463
H	4.565001	-2.624250	2.655170

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	1.432690
O1	C10	1.325868
O2	C10	1.211827
O3	C18	1.365296
O3	C21	1.367734
C4	C8	1.509598
C4	C6	1.516671
C4	C5	1.490471
C4	C7	1.512273
C5	C9	1.482342
C5	H27	1.087124
C5	C6	1.534103
C6	H28	1.083976
C6	C10	1.473330
C7	H30	1.090922
C7	H31	1.091970
C7	H29	1.092006
C8	H32	1.085623
C8	H33	1.091788
C8	H34	1.092053
C9	C11	1.335649
C9	H35	1.085658
C11	C13	1.501407
C11	C12	1.496519
C12	H38	1.093422
C12	H37	1.093853
C12	H36	1.089361
C13	H41	1.091027
C13	H40	1.090537
C13	H39	1.093930
C14	H42	1.092977
C14	H43	1.091517
C14	C15	1.499314
C15	C16	1.393282
C15	C17	1.389028
C16	C18	1.387642
C16	H44	1.084150
C17	H45	1.082845
C17	C19	1.388611
C18	C20	1.390532
C19	C20	1.383827
C19	H46	1.082162
C20	H47	1.082802
C21	C23	1.387903
C21	C22	1.390031
C22	H48	1.082831
C22	C24	1.387456
C23	C25	1.387579
C23	H49	1.083005
C24	H50	1.082531
C24	C26	1.388749
C25	H51	1.082419
C25	C26	1.387804
C26	H52	1.082046

Solvation input


CPCM Dielectric	-0.02519504Eh
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	-1117.86404987	Eh
Nuclear Repulsion	2335.92733699	Eh
Electronic Energy	-3453.79138687	Eh
One Electron Energy	-6161.03522519	Eh
Two Electron Energy	2707.24383832	Eh
Potential Energy	-2230.66910197	Eh
Kinetic Energy	1112.80505210	Eh
Virial Ratio	2.00454617
Dispersion correction	-0.028810744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93568	14.41020	0.47452
y	-12.86303	12.10039	-0.76264
z	4.33790	-4.58300	-0.24510
μ [Debye]			2.36655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86404987	Eh
Final Single Point Energy	-1117.89286062
CPCM Dielectric	-0.02519504	Eh
Nuclear Repulsion	2335.92733699	Eh
Dispersion correction	-0.028810744	Eh

Report data

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