Phenothrin_RS_CONF404_octanol

Title:	Phenothrin_RS_CONF404_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462256
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_CONF404_octanol
O	-1.795024	0.614476	-1.961384
O	-1.771658	-1.256014	-0.746639
O	3.437067	-0.484532	0.700939
C	-4.721263	-0.688924	-0.028024
C	-4.069836	0.471847	0.664361
C	-3.731574	0.141977	-0.800485
C	-6.160589	-0.489351	-0.446126
C	-4.438070	-2.110649	0.393407
C	-3.058573	0.326184	1.726716
C	-2.360165	-0.278865	-1.141131
C	-2.887440	1.141307	2.774494
C	-1.785001	0.888443	3.759477
C	-3.713637	2.354763	3.075096
C	-0.397477	0.473915	-2.208618
C	0.421309	0.751927	-0.976665
C	1.559029	-0.003411	-0.727304
C	0.058895	1.764978	-0.092226
C	2.338164	0.267755	0.391023
C	0.830244	2.007099	1.033632
C	1.978376	1.268015	1.280393
C	4.345102	-0.814371	-0.265776
C	4.694005	0.054583	-1.293309
C	4.965481	-2.050693	-0.145447
C	5.665097	-0.331891	-2.206318
C	5.941693	-2.418227	-1.059641
C	6.292872	-1.565169	-2.096864
H	-4.692278	1.355562	0.745607
H	-4.154384	0.840268	-1.514331
H	-6.418308	-1.143590	-1.281761
H	-6.358670	0.537709	-0.757034
H	-6.837031	-0.721872	0.378800
H	-3.448997	-2.269570	0.811347
H	-4.552708	-2.791557	-0.452171
H	-5.164909	-2.409235	1.151561
H	-2.376096	-0.512343	1.645926
H	-2.184904	0.693625	4.758579
H	-1.137487	1.764565	3.854894
H	-1.160860	0.041027	3.475471
H	-3.110928	3.262964	2.981909
H	-4.068851	2.328091	4.108615
H	-4.584765	2.469976	2.432937
H	-0.180711	1.209535	-2.984101
H	-0.166486	-0.512013	-2.617634
H	1.827776	-0.809933	-1.399970
H	-0.825470	2.363457	-0.270256
H	0.544431	2.790754	1.723390
H	2.585852	1.460844	2.155628
H	4.223228	1.025357	-1.385185
H	4.687617	-2.716232	0.662373
H	5.935168	0.345646	-3.006245
H	6.425741	-3.381351	-0.960412
H	7.051106	-1.856757	-2.811583

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	C10	1.338005
O1	C14	1.426191
O2	C10	1.206973
O3	C21	1.366696
O3	C18	1.367323
C4	C8	1.509670
C4	C6	1.505515
C4	C7	1.512051
C4	C5	1.500381
C5	C9	1.473930
C5	H27	1.083968
C5	C6	1.539159
C6	C10	1.474419
C6	H28	1.084414
C7	H29	1.092123
C7	H31	1.091853
C7	H30	1.091216
C8	H32	1.085447
C8	H34	1.091900
C8	H33	1.091687
C9	C11	1.338488
C9	H35	1.084172
C11	C12	1.499834
C11	C13	1.498479
C12	H37	1.093603
C12	H36	1.093655
C12	H38	1.090103
C13	H39	1.093970
C13	H40	1.093183
C13	H41	1.088350
C14	C15	1.505128
C14	H42	1.090641
C14	H43	1.092110
C15	C17	1.392784
C15	C16	1.388209
C16	H44	1.084058
C16	C18	1.389690
C17	C19	1.386058
C17	H45	1.082577
C18	C20	1.385982
C19	C20	1.387567
C19	H46	1.082391
C20	H47	1.082703
C21	C22	1.390194
C21	C23	1.388467
C22	H48	1.082809
C22	C24	1.387792
C23	H49	1.082924
C23	C25	1.387019
C24	C26	1.388185
C24	H50	1.082533
C25	H51	1.082477
C25	C26	1.388116
C26	H52	1.082019

Solvation input


CPCM Dielectric	-0.02628820Eh
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	-1117.86625628	Eh
Nuclear Repulsion	2253.35126189	Eh
Electronic Energy	-3371.21751817	Eh
One Electron Energy	-5996.79087520	Eh
Two Electron Energy	2625.57335704	Eh
Potential Energy	-2230.66670804	Eh
Kinetic Energy	1112.80045176	Eh
Virial Ratio	2.00455230
Dispersion correction	-0.025749655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.76186	25.21192	-0.54994
y	3.18741	-2.01292	1.17449
z	10.79462	-11.29742	-0.50280
μ [Debye]			3.53543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86625628	Eh
Final Single Point Energy	-1117.89200593
CPCM Dielectric	-0.0262882	Eh
Nuclear Repulsion	2253.35126189	Eh
Dispersion correction	-0.025749655	Eh

Report data

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