Phenothrin_RR_CONF175_water

Title:	Phenothrin_RR_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417250
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_CONF175_water
O	0.133475	-2.002264	-1.741852
O	-0.601002	-0.037850	-0.963885
O	3.916626	1.725882	0.749977
C	-2.276599	-2.149243	0.752524
C	-3.163388	-1.338573	-0.149826
C	-1.942179	-2.009458	-0.724723
C	-2.727368	-3.516420	1.202423
C	-1.456244	-1.425435	1.791241
C	-4.500572	-1.816159	-0.564355
C	-0.769884	-1.222484	-1.145201
C	-5.665553	-1.203353	-0.332940
C	-6.955075	-1.803305	-0.807331
C	-5.814319	0.089403	0.408445
C	1.406390	-1.426624	-2.056357
C	2.180311	-1.102521	-0.809771
C	2.690838	0.173747	-0.625800
C	2.373171	-2.072710	0.171407
C	3.375635	0.481447	0.542734
C	3.067195	-1.755892	1.328053
C	3.565005	-0.474612	1.526827
C	3.169480	2.844132	0.476473
C	1.792601	2.888770	0.664163
C	3.861875	3.968307	0.047046
C	1.113375	4.071949	0.410010
C	3.169512	5.146219	-0.193764
C	1.793423	5.203878	-0.019043
H	-3.066231	-0.266455	-0.012561
H	-2.110335	-2.908478	-1.308492
H	-3.259300	-4.062980	0.425103
H	-3.390827	-3.433550	2.065355
H	-1.869371	-4.120268	1.502733
H	-2.015261	-1.376631	2.727835
H	-1.210240	-0.403152	1.510150
H	-0.522188	-1.954247	1.994100
H	-4.524938	-2.760572	-1.100893
H	-7.621081	-2.015323	0.033108
H	-6.799822	-2.731951	-1.356200
H	-7.493463	-1.111209	-1.459859
H	-6.445264	-0.050676	1.289148
H	-6.316792	0.834510	-0.212193
H	-4.871373	0.514298	0.744290
H	1.287910	-0.545012	-2.688770
H	1.912867	-2.192470	-2.642394
H	2.539650	0.926827	-1.390186
H	1.983177	-3.073739	0.036172
H	3.216274	-2.508013	2.091273
H	4.096279	-0.222311	2.435521
H	1.245877	2.017637	1.002843
H	4.934154	3.920585	-0.094793
H	0.041572	4.105160	0.555405
H	3.712373	6.020482	-0.528386
H	1.255902	6.122032	-0.214338

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	1.431987
O1	C10	1.334206
O2	C10	1.210270
O3	C18	1.372676
O3	C21	1.372412
C4	C8	1.508580
C4	C7	1.508236
C4	C6	1.521064
C4	C5	1.502603
C5	H27	1.085227
C5	C9	1.479183
C5	C6	1.507297
C6	H28	1.085034
C6	C10	1.473230
C7	H30	1.091649
C7	H29	1.088993
C7	H31	1.091319
C8	H33	1.088390
C8	H32	1.091829
C8	H34	1.092362
C9	H35	1.086454
C9	C11	1.336512
C11	C13	1.497665
C11	C12	1.499285
C12	H36	1.093093
C12	H37	1.089837
C12	H38	1.093001
C13	H41	1.087417
C13	H39	1.092406
C13	H40	1.092179
C14	H43	1.089256
C14	H42	1.091432
C14	C15	1.502655
C15	C16	1.386846
C15	C17	1.393259
C16	C18	1.388920
C16	H44	1.083639
C17	H45	1.082794
C17	C19	1.385595
C18	C20	1.385045
C19	H46	1.081857
C19	C20	1.388886
C20	H47	1.082420
C21	C23	1.388376
C21	C22	1.390329
C22	C24	1.387752
C22	H48	1.082813
C23	C25	1.387383
C23	H49	1.082672
C24	H50	1.082130
C24	C26	1.388458
C25	H51	1.082130
C25	C26	1.388335
C26	H52	1.081700

Solvation input


CPCM Dielectric	-0.03047227Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85597359	Eh
Nuclear Repulsion	2239.22096246	Eh
Electronic Energy	-3357.07693605	Eh
One Electron Energy	-5968.57413566	Eh
Two Electron Energy	2611.49719961	Eh
Potential Energy	-2230.66605934	Eh
Kinetic Energy	1112.81008575	Eh
Virial Ratio	2.00453437
Dispersion correction	-0.024903611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.99086	32.26112	-0.72975
y	-10.73903	9.65118	-1.08785
z	5.25819	-5.26920	-0.01102
μ [Debye]			3.32972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85597359	Eh
Final Single Point Energy	-1117.8808772
CPCM Dielectric	-0.03047227	Eh
Nuclear Repulsion	2239.22096246	Eh
Dispersion correction	-0.024903611	Eh

Report data

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