Allethrin_RR_CONF170_water

Title:	Allethrin_RR_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453574
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_RR_CONF170_water
O	-0.213517	0.538441	-0.336222
O	1.098351	0.266763	-2.122861
O	-3.471528	-2.638525	-1.058792
C	3.159399	1.804851	-0.278757
C	3.479150	0.352331	-0.335003
C	2.065406	0.782317	0.007731
C	3.606256	2.605062	0.920916
C	3.144845	2.609118	-1.555005
C	4.328992	-0.311274	0.687414
C	0.976459	0.508069	-0.941919
C	4.143371	-1.547302	1.157969
C	-1.368421	0.244869	-1.131313
C	5.072952	-2.142049	2.170863
C	3.011534	-2.431811	0.734301
C	-1.533152	-1.234806	-1.447358
C	-2.572966	0.617852	-0.310481
C	-3.434401	-0.412269	-0.186504
C	-2.900255	-1.576585	-0.910043
C	-2.712446	2.002076	0.199873
C	-4.728522	-0.483662	0.476005
C	-5.094327	0.206204	1.559344
C	-6.431070	0.099893	2.205046
H	3.575603	-0.046049	-1.342618
H	1.777787	0.706841	1.050126
H	2.969720	3.481210	1.054672
H	3.573224	2.028222	1.845019
H	4.630052	2.959134	0.785058
H	2.915977	2.013561	-2.435998
H	2.419796	3.423309	-1.497294
H	4.128056	3.056743	-1.712978
H	5.182222	0.255693	1.049896
H	-1.346521	0.853814	-2.039451
H	4.530903	-2.439234	3.072148
H	5.545655	-3.047883	1.783109
H	5.860678	-1.448492	2.463636
H	3.385584	-3.407311	0.415629
H	2.337527	-2.621533	1.573484
H	2.421928	-2.018382	-0.081829
H	-0.784948	-1.850237	-0.942175
H	-1.470595	-1.455485	-2.512778
H	-2.251484	2.106208	1.184794
H	-3.758742	2.288919	0.302945
H	-2.218095	2.713134	-0.462348
H	-5.435346	-1.190773	0.049965
H	-4.388737	0.880033	2.034617
H	-7.077750	-0.611345	1.692012
H	-6.336129	-0.211953	3.246749
H	-6.933681	1.068996	2.220258

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	1.432535
O1	C10	1.335603
O2	C10	1.211491
O3	C18	1.214988
C4	C6	1.524622
C4	C7	1.509713
C4	C8	1.508597
C4	C5	1.488361
C5	C6	1.516914
C5	H23	1.087795
C5	C9	1.485914
C6	H24	1.083978
C6	C10	1.470664
C7	H26	1.089863
C7	H27	1.091780
C7	H25	1.091194
C8	H30	1.091800
C8	H29	1.091757
C8	H28	1.087758
C9	H31	1.086667
C9	C11	1.335531
C11	C13	1.497932
C11	C14	1.497633
C12	C16	1.504596
C12	H32	1.093622
C12	C15	1.521992
C13	H35	1.089610
C13	H34	1.092857
C13	H33	1.092909
C14	H36	1.092275
C14	H38	1.088406
C14	H37	1.092935
C15	H40	1.089831
C15	H39	1.092600
C15	C18	1.508142
C16	C19	1.481888
C16	C17	1.348551
C17	C18	1.471208
C17	C20	1.455598
C19	H42	1.089788
C19	H41	1.092428
C19	H43	1.090194
C20	H44	1.086792
C20	C21	1.335422
C21	C22	1.488326
C21	H45	1.085259
C22	H47	1.091516
C22	H46	1.089614
C22	H48	1.091792

Solvation input


CPCM Dielectric	-0.03490482Eh
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	-965.42489415	Eh
Nuclear Repulsion	1785.23476870	Eh
Electronic Energy	-2750.65966285	Eh
One Electron Energy	-4856.84172666	Eh
Two Electron Energy	2106.18206381	Eh
Potential Energy	-1926.43382186	Eh
Kinetic Energy	961.00892771	Eh
Virial Ratio	2.00459514
Dispersion correction	-0.021959289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.51209	-11.88863	0.62346
y	7.11440	-4.88647	2.22793
z	12.52505	-10.83464	1.69041
μ [Debye]			7.28298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42489415	Eh
Final Single Point Energy	-965.44685344
CPCM Dielectric	-0.03490482	Eh
Nuclear Repulsion	1785.2347687	Eh
Dispersion correction	-0.021959289	Eh

Report data

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