Allethrin_CONF171_water

Title:	Allethrin_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453405
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF171_water
O	0.537513	-0.096706	0.297890
O	-0.879541	0.869286	1.730191
O	4.252508	2.505108	-0.251539
C	-2.637443	-1.485817	0.412302
C	-3.180481	-0.111727	0.145162
C	-1.720262	-0.397734	-0.122202
C	-2.511721	-1.936849	1.846577
C	-2.946459	-2.619313	-0.535404
C	-4.085526	0.182133	-0.982160
C	-0.684792	0.203491	0.739117
C	-5.169460	0.964854	-0.949473
C	1.662389	0.396975	1.034081
C	-6.003751	1.165778	-2.178870
C	-5.663795	1.700728	0.258589
C	2.092135	1.792022	0.598390
C	2.829875	-0.494860	0.713532
C	3.883143	0.200836	0.258887
C	3.521940	1.616481	0.141928
C	2.730433	-1.957618	0.922700
C	5.213693	-0.321213	-0.156842
C	5.263018	-0.808329	-1.576661
C	4.236960	-0.904154	-2.413404
H	-3.355640	0.465949	1.046011
H	-1.421639	-0.526201	-1.157275
H	-2.389073	-1.112135	2.546273
H	-3.410809	-2.480719	2.141678
H	-1.663977	-2.614140	1.969174
H	-3.922938	-3.051299	-0.307295
H	-2.953882	-2.312070	-1.580203
H	-2.203163	-3.412117	-0.433729
H	-3.837875	-0.290003	-1.928562
H	1.449349	0.348908	2.104823
H	-6.044572	2.222210	-2.456814
H	-5.621873	0.606764	-3.032952
H	-7.036932	0.853537	-2.005571
H	-5.738094	2.770871	0.050603
H	-6.671799	1.370270	0.521427
H	-5.037765	1.578500	1.139745
H	2.037669	2.526022	1.403054
H	1.482477	2.168319	-0.226211
H	3.699172	-2.449506	0.858750
H	2.078599	-2.407565	0.170521
H	2.288404	-2.180628	1.895609
H	5.973170	0.455061	-0.027042
H	5.523803	-1.139000	0.500621
H	6.248489	-1.111494	-1.916351
H	4.375405	-1.279906	-3.418762
H	3.227611	-0.623160	-2.137119

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	C12	1.432147
O1	C10	1.333727
O2	C10	1.209726
O3	C18	1.215814
C4	C5	1.501458
C4	C6	1.520145
C4	C7	1.508768
C4	C8	1.509454
C5	H23	1.084398
C5	C9	1.475234
C5	C6	1.511795
C6	H24	1.084922
C6	C10	1.474971
C7	H25	1.088471
C7	H27	1.091981
C7	H26	1.091439
C8	H30	1.091497
C8	H29	1.089063
C8	H28	1.091859
C9	C11	1.337398
C9	H31	1.086241
C11	C14	1.498430
C11	C13	1.499276
C12	C15	1.523373
C12	H32	1.092788
C12	C16	1.503710
C13	H34	1.089855
C13	H33	1.093146
C13	H35	1.093156
C14	H38	1.087791
C14	H36	1.092696
C14	H37	1.092867
C15	H39	1.090508
C15	H40	1.092359
C15	C18	1.511130
C16	C19	1.480980
C16	C17	1.341666
C17	C20	1.488533
C17	C18	1.465673
C19	H42	1.092297
C19	H43	1.091639
C19	H41	1.088347
C20	H44	1.093734
C20	C21	1.501866
C20	H45	1.094167
C21	H46	1.085565
C21	C22	1.327447
C22	H47	1.082174
C22	H48	1.083548

Solvation input


CPCM Dielectric	-0.03785535Eh
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	-965.41923292	Eh
Nuclear Repulsion	1784.52087225	Eh
Electronic Energy	-2749.94010517	Eh
One Electron Energy	-4855.22581047	Eh
Two Electron Energy	2105.28570530	Eh
Potential Energy	-1926.42252589	Eh
Kinetic Energy	961.00329297	Eh
Virial Ratio	2.00459514
Dispersion correction	-0.022329729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.56207	20.50932	-1.05275
y	-11.41567	8.91486	-2.50081
z	-4.14743	4.28813	0.14070
μ [Debye]			6.90607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41923292	Eh
Final Single Point Energy	-965.44156265
CPCM Dielectric	-0.03785535	Eh
Nuclear Repulsion	1784.52087225	Eh
Dispersion correction	-0.022329729	Eh

Report data

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