Phenothrin_RR_CONF588_octanol

Title:	Phenothrin_RR_CONF588_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417336
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_CONF588_octanol
O	-0.735264	-0.984446	-1.643980
O	-1.395993	-0.186260	0.334190
O	3.580343	1.886608	1.330949
C	-2.374917	-3.185223	0.625683
C	-3.526916	-2.253578	0.444023
C	-2.363687	-2.198543	-0.532481
C	-2.513386	-4.636646	0.233035
C	-1.458503	-2.984007	1.807734
C	-4.866944	-2.696327	-0.005191
C	-1.473794	-1.024542	-0.532549
C	-5.907283	-1.888889	-0.233636
C	-7.241657	-2.437811	-0.637658
C	-5.848750	-0.396975	-0.109573
C	0.230006	0.060901	-1.753060
C	1.390633	-0.125244	-0.815034
C	1.923969	0.979163	-0.164931
C	1.959646	-1.381594	-0.620904
C	3.039159	0.830842	0.651516
C	3.051188	-1.520524	0.221979
C	3.606084	-0.417403	0.855460
C	3.712200	3.098140	0.709154
C	4.142954	3.208073	-0.607830
C	3.450705	4.231675	1.465168
C	4.295449	4.468163	-1.167364
C	3.617914	5.485870	0.894988
C	4.032538	5.610770	-0.423479
H	-3.531110	-1.421171	1.141334
H	-2.523684	-2.644108	-1.508025
H	-1.529003	-5.079155	0.068007
H	-3.088843	-4.778199	-0.681562
H	-3.000865	-5.207849	1.026170
H	-1.803957	-3.592658	2.646215
H	-1.419968	-1.952622	2.152362
H	-0.439134	-3.298215	1.572322
H	-5.015017	-3.763701	-0.139501
H	-7.242712	-3.526916	-0.686499
H	-7.545144	-2.055942	-1.616289
H	-8.021271	-2.132497	0.065868
H	-4.843267	-0.012534	0.051092
H	-6.475747	-0.048098	0.714762
H	-6.240912	0.077117	-1.012166
H	-0.236477	1.038257	-1.610112
H	0.571183	0.009993	-2.787947
H	1.465551	1.952548	-0.297122
H	1.555823	-2.252445	-1.121924
H	3.490035	-2.497694	0.377103
H	4.467406	-0.524027	1.502843
H	4.361806	2.325115	-1.195096
H	3.120283	4.131320	2.491408
H	4.628326	4.553203	-2.193739
H	3.412218	6.368973	1.485942
H	4.154614	6.590087	-0.867210

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	1.335033
O1	C14	1.427023
O2	C10	1.208307
O3	C21	1.368147
O3	C18	1.367169
C4	C6	1.521515
C4	C8	1.509154
C4	C7	1.509959
C4	C5	1.492670
C5	C6	1.519767
C5	C9	1.481045
C5	H27	1.085892
C6	C10	1.473156
C6	H28	1.084349
C7	H29	1.091814
C7	H31	1.092232
C7	H30	1.089805
C8	H34	1.092364
C8	H32	1.092174
C8	H33	1.088122
C9	H35	1.085934
C9	C11	1.336581
C11	C13	1.498207
C11	C12	1.498367
C12	H36	1.090200
C12	H37	1.093456
C12	H38	1.093601
C13	H39	1.088395
C13	H41	1.092350
C13	H40	1.092872
C14	C15	1.503861
C14	H42	1.092367
C14	H43	1.090864
C15	C16	1.388091
C15	C17	1.392795
C16	C18	1.390048
C16	H44	1.084020
C17	H45	1.082809
C17	C19	1.386080
C18	C20	1.386042
C19	H46	1.082364
C19	C20	1.387834
C20	H47	1.082751
C21	C23	1.387385
C21	C22	1.389993
C22	C24	1.387141
C22	H48	1.082771
C23	C25	1.387829
C23	H49	1.082783
C24	H50	1.082351
C24	C26	1.388538
C25	H51	1.082316
C25	C26	1.387757
C26	H52	1.082064

Solvation input


CPCM Dielectric	-0.02570456Eh
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	-1117.86953797	Eh
Nuclear Repulsion	2183.90493132	Eh
Electronic Energy	-3301.77446929	Eh
One Electron Energy	-5857.66434774	Eh
Two Electron Energy	2555.88987845	Eh
Potential Energy	-2230.67413292	Eh
Kinetic Energy	1112.80459494	Eh
Virial Ratio	2.00455151
Dispersion correction	-0.023669994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.86735	29.59911	-0.26824
y	-16.87752	16.35694	-0.52058
z	-0.64482	-0.51532	-1.16014
μ [Debye]			3.30323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86953797	Eh
Final Single Point Energy	-1117.89320797
CPCM Dielectric	-0.02570456	Eh
Nuclear Repulsion	2183.90493132	Eh
Dispersion correction	-0.023669994	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License