Phenothrin_RR_CONF138_octanol

Title:	Phenothrin_RR_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417472
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_CONF138_octanol
O	0.226966	-1.214210	1.810637
O	-0.223619	-2.433680	-0.004818
O	3.760274	1.843897	-0.464457
C	-2.380123	-0.171888	-0.424322
C	-3.032491	-1.422979	0.083390
C	-1.831367	-0.857753	0.815326
C	-3.043603	1.163877	-0.192054
C	-1.630953	-0.234133	-1.732607
C	-4.353971	-1.430562	0.740248
C	-0.552731	-1.591405	0.796225
C	-5.349739	-2.271204	0.443701
C	-6.667844	-2.193560	1.151305
C	-5.241683	-3.330480	-0.620338
C	1.517034	-1.819575	1.911616
C	2.466143	-1.319191	0.859603
C	2.628717	0.049197	0.670583
C	3.209843	-2.213082	0.098757
C	3.529314	0.508361	-0.280116
C	4.122328	-1.741262	-0.834096
C	4.281709	-0.379469	-1.036697
C	2.708655	2.715602	-0.531840
C	2.875646	3.957103	0.066158
C	1.538485	2.411251	-1.217741
C	1.864741	4.902751	-0.029077
C	0.532096	3.363070	-1.295239
C	0.687427	4.609810	-0.703559
H	-2.808829	-2.301726	-0.513140
H	-2.034029	-0.339455	1.746287
H	-2.306674	1.968453	-0.243284
H	-3.533821	1.234065	0.778290
H	-3.796767	1.356357	-0.959106
H	-0.791592	0.465328	-1.739225
H	-2.298618	0.050893	-2.548427
H	-1.244255	-1.224189	-1.962653
H	-4.518834	-0.690595	1.517944
H	-7.484815	-2.032814	0.442319
H	-6.697195	-1.388528	1.885856
H	-6.891397	-3.130811	1.668341
H	-4.316060	-3.903654	-0.548760
H	-5.273764	-2.898182	-1.623552
H	-6.066528	-4.040631	-0.554808
H	1.438429	-2.908013	1.880387
H	1.869467	-1.542235	2.905258
H	2.063726	0.754263	1.269848
H	3.077374	-3.278952	0.237118
H	4.701631	-2.439471	-1.424330
H	4.983109	-0.004870	-1.771586
H	3.793357	4.180657	0.595969
H	1.411058	1.447292	-1.694844
H	1.998534	5.870618	0.436901
H	-0.377121	3.128046	-1.833945
H	-0.101118	5.347661	-0.771715

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	1.428614
O1	C10	1.333880
O2	C10	1.208061
O3	C18	1.367838
O3	C21	1.367594
C4	C8	1.508887
C4	C7	1.509444
C4	C6	1.519300
C4	C5	1.499528
C5	H27	1.085389
C5	C9	1.475747
C5	C6	1.515886
C6	H28	1.084617
C6	C10	1.474286
C7	H29	1.092260
C7	H30	1.089407
C7	H31	1.092096
C8	H34	1.087505
C8	H32	1.092619
C8	H33	1.092052
C9	C11	1.336478
C9	H35	1.086067
C11	C12	1.498043
C11	C13	1.505298
C12	H36	1.093591
C12	H37	1.090185
C12	H38	1.093500
C13	H39	1.091068
C13	H40	1.092863
C13	H41	1.090403
C14	C15	1.502639
C14	H43	1.090161
C14	H42	1.091719
C15	C16	1.390915
C15	C17	1.389611
C16	C18	1.387709
C16	H44	1.084182
C17	C19	1.387609
C17	H45	1.082945
C18	C20	1.388076
C19	C20	1.385976
C19	H46	1.082342
C20	H47	1.082750
C21	C23	1.390103
C21	C22	1.388097
C22	H48	1.082991
C22	C24	1.387533
C23	H49	1.083089
C23	C25	1.387366
C24	H50	1.082498
C24	C26	1.388095
C25	C26	1.388731
C25	H51	1.082643
C26	H52	1.082069

Solvation input


CPCM Dielectric	-0.02564472Eh
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	-1117.86916128	Eh
Nuclear Repulsion	2265.73242714	Eh
Electronic Energy	-3383.60158842	Eh
One Electron Energy	-6021.02716775	Eh
Two Electron Energy	2637.42557933	Eh
Potential Energy	-2230.67637490	Eh
Kinetic Energy	1112.80721362	Eh
Virial Ratio	2.00454881
Dispersion correction	-0.025505528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.91932	32.07599	-0.84333
y	-5.76469	6.18671	0.42202
z	-2.87232	3.34427	0.47194
μ [Debye]			2.68041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86916128	Eh
Final Single Point Energy	-1117.89466681
CPCM Dielectric	-0.02564472	Eh
Nuclear Repulsion	2265.73242714	Eh
Dispersion correction	-0.025505528	Eh

Report data

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