Allethrin_CONF14_water

Title:	Allethrin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453392
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_CONF14_water
O	0.343154	0.762023	-0.186368
O	-0.648006	0.013230	1.680797
O	4.659589	2.281919	-0.803488
C	-2.582178	-1.174030	-0.537095
C	-3.251654	-0.065640	0.219332
C	-1.880247	0.166409	-0.366593
C	-2.110652	-2.388084	0.224194
C	-3.053122	-1.494993	-1.933564
C	-4.401530	0.682005	-0.341314
C	-0.699973	0.294699	0.505109
C	-5.658253	0.634456	0.110071
C	1.613762	0.913078	0.453482
C	-6.741533	1.442961	-0.537199
C	-6.107013	-0.212902	1.260648
C	2.340874	2.128836	-0.101268
C	2.507373	-0.259019	0.128529
C	3.683723	0.142039	-0.380225
C	3.704300	1.604012	-0.476296
C	2.083525	-1.646228	0.429916
C	4.864188	-0.704134	-0.740339
C	5.708705	-0.983734	0.467646
C	5.962208	-2.197429	0.941662
H	-3.263673	-0.210925	1.295150
H	-1.836831	0.767311	-1.268852
H	-1.873435	-2.179589	1.265229
H	-2.894708	-3.147553	0.217202
H	-1.227059	-2.827474	-0.244040
H	-2.273428	-2.017956	-2.490171
H	-3.928127	-2.147088	-1.898134
H	-3.324938	-0.605614	-2.500771
H	-4.192103	1.316159	-1.198179
H	1.481511	0.990274	1.534745
H	-6.366510	2.047029	-1.363109
H	-7.534682	0.797480	-0.923539
H	-7.214797	2.113641	0.184626
H	-6.873430	-0.920380	0.933492
H	-5.304339	-0.787914	1.718500
H	-6.568807	0.400283	2.038546
H	2.412531	2.951384	0.610129
H	1.849475	2.512590	-0.998567
H	1.143413	-1.892483	-0.069087
H	1.910683	-1.763582	1.502125
H	2.826361	-2.379552	0.123668
H	4.537902	-1.642228	-1.192732
H	5.461373	-0.180098	-1.491727
H	6.117480	-0.114552	0.974929
H	6.570551	-2.342323	1.825229
H	5.568820	-3.089427	0.467493

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	1.335906
O1	C12	1.430619
O2	C10	1.210028
O3	C18	1.216219
C4	C8	1.508287
C4	C7	1.508584
C4	C6	1.522680
C4	C5	1.499636
C5	H23	1.085650
C5	C6	1.509275
C5	C9	1.481726
C6	C10	1.472878
C6	H24	1.084914
C7	H26	1.091598
C7	H25	1.087886
C7	H27	1.092265
C8	H30	1.089313
C8	H29	1.091841
C8	H28	1.091432
C9	C11	1.336174
C9	H31	1.086383
C11	C13	1.498711
C11	C14	1.497741
C12	C15	1.521350
C12	H32	1.092053
C12	C16	1.509287
C13	H33	1.089802
C13	H34	1.093156
C13	H35	1.093079
C14	H37	1.088372
C14	H36	1.093138
C14	H38	1.092875
C15	H39	1.089865
C15	H40	1.092651
C15	C18	1.508316
C16	C19	1.481496
C16	C17	1.342936
C17	C18	1.465271
C17	C20	1.496392
C19	H42	1.092373
C19	H43	1.087822
C19	H41	1.092454
C20	H45	1.093539
C20	H44	1.091395
C20	C21	1.500204
C21	C22	1.327407
C21	H46	1.086237
C22	H47	1.082481
C22	H48	1.084090

Solvation input


CPCM Dielectric	-0.03529425Eh
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	-965.41826440	Eh
Nuclear Repulsion	1774.35158212	Eh
Electronic Energy	-2739.76984651	Eh
One Electron Energy	-4834.68835477	Eh
Two Electron Energy	2094.91850825	Eh
Potential Energy	-1926.41137701	Eh
Kinetic Energy	960.99311261	Eh
Virial Ratio	2.00460477
Dispersion correction	-0.022753172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.91023	20.99226	-1.91797
y	-13.17743	11.75752	-1.41991
z	-1.04160	0.61575	-0.42585
μ [Debye]			6.16150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4182644	Eh
Final Single Point Energy	-965.44101757
CPCM Dielectric	-0.03529425	Eh
Nuclear Repulsion	1774.35158212	Eh
Dispersion correction	-0.022753172	Eh

Report data

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