Phenothrin_RS_CONF391_water

Title:	Phenothrin_RS_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462435
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_CONF391_water
O	-2.185120	2.375170	-0.214418
O	-2.562480	0.809842	-1.758858
O	2.024937	-0.254942	0.351766
C	-4.466950	-0.555772	0.257601
C	-3.196682	-0.693399	1.045578
C	-3.585264	0.653836	0.419483
C	-5.750315	-0.503621	1.054433
C	-4.635010	-1.276412	-1.058778
C	-2.022877	-1.449790	0.570042
C	-2.754644	1.243233	-0.646742
C	-1.276044	-2.258853	1.329373
C	-0.078626	-2.957791	0.763254
C	-1.537197	-2.524608	2.785727
C	-1.268845	3.025344	-1.090087
C	-0.003435	2.242582	-1.313655
C	0.476980	1.351714	-0.361771
C	0.722698	2.455801	-2.480366
C	1.658510	0.662176	-0.595184
C	1.911465	1.774495	-2.692304
C	2.387963	0.866004	-1.759186
C	3.354919	-0.498781	0.586546
C	3.769354	-1.821152	0.637875
C	4.247611	0.538307	0.826792
C	5.093722	-2.107431	0.941072
C	5.569884	0.238009	1.117670
C	5.998796	-1.082031	1.176277
H	-3.326401	-0.691582	2.122031
H	-3.920656	1.387306	1.144131
H	-5.620065	0.015164	2.004981
H	-6.108836	-1.511591	1.271115
H	-6.532754	0.014442	0.496399
H	-5.296289	-0.720219	-1.725076
H	-5.102450	-2.244664	-0.871742
H	-3.706995	-1.464614	-1.589571
H	-1.735658	-1.330550	-0.469211
H	-0.215982	-4.041952	0.784320
H	0.810340	-2.752826	1.364797
H	0.127649	-2.662036	-0.264887
H	-2.597426	-2.538893	3.036553
H	-1.063328	-1.767109	3.416070
H	-1.117600	-3.486239	3.083843
H	-1.043237	3.971422	-0.597664
H	-1.745605	3.260467	-2.043869
H	-0.059745	1.170500	0.561968
H	0.353768	3.147205	-3.227863
H	2.469894	1.936770	-3.604723
H	3.304665	0.322568	-1.947765
H	3.061275	-2.618049	0.447453
H	3.916603	1.568816	0.792755
H	5.417108	-3.139097	0.985385
H	6.266852	1.044041	1.305452
H	7.030882	-1.308826	1.407446

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	1.338859
O1	C14	1.424459
O2	C10	1.208949
O3	C21	1.372382
O3	C18	1.368243
C4	C6	1.505566
C4	C7	1.511518
C4	C5	1.501143
C4	C8	1.510106
C5	H27	1.084242
C5	C9	1.475154
C5	C6	1.535589
C6	H28	1.084242
C6	C10	1.474501
C7	H29	1.090708
C7	H31	1.091788
C7	H30	1.091555
C8	H34	1.085529
C8	H32	1.091143
C8	H33	1.091327
C9	H35	1.084786
C9	C11	1.337507
C11	C13	1.503261
C11	C12	1.497603
C12	H36	1.093030
C12	H38	1.089539
C12	H37	1.092760
C13	H39	1.089589
C13	H40	1.093476
C13	H41	1.090719
C14	H43	1.091917
C14	H42	1.090157
C14	C15	1.504647
C15	C17	1.390664
C15	C16	1.389434
C16	C18	1.387789
C16	H44	1.083608
C17	C19	1.386457
C17	H45	1.083005
C18	C20	1.388722
C19	H46	1.081982
C19	C20	1.386764
C20	H47	1.082233
C21	C22	1.386743
C21	C23	1.389305
C22	C24	1.388465
C22	H48	1.082904
C23	H49	1.082901
C23	C25	1.386793
C24	H50	1.082071
C24	C26	1.387777
C25	C26	1.389211
C25	H51	1.081995
C26	H52	1.081701

Solvation input


CPCM Dielectric	-0.03171811Eh
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	-1117.85208469	Eh
Nuclear Repulsion	2300.46731883	Eh
Electronic Energy	-3418.31940352	Eh
One Electron Energy	-6091.48604341	Eh
Two Electron Energy	2673.16663989	Eh
Potential Energy	-2230.65835108	Eh
Kinetic Energy	1112.80626639	Eh
Virial Ratio	2.00453432
Dispersion correction	-0.026844178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13175	15.59784	0.46609
y	-13.51438	13.95552	0.44113
z	7.35825	-6.43761	0.92064
μ [Debye]			2.85250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85208469	Eh
Final Single Point Energy	-1117.87892887
CPCM Dielectric	-0.03171811	Eh
Nuclear Repulsion	2300.46731883	Eh
Dispersion correction	-0.026844178	Eh

Report data

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