Allethrin_CONF117_water

Title:	Allethrin_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453387
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_CONF117_water
O	0.357952	1.727235	0.500733
O	0.323195	-0.226826	-0.589553
O	4.446029	0.900534	-1.712052
C	-2.614581	0.717937	-1.227454
C	-2.634763	-0.337771	-0.166391
C	-1.727585	0.857995	0.003309
C	-2.023977	0.380953	-2.573260
C	-3.765429	1.689396	-1.310684
C	-3.782016	-0.511876	0.758055
C	-0.266502	0.696418	-0.076125
C	-4.719996	-1.455905	0.639784
C	1.786459	1.783417	0.506101
C	-5.834149	-1.576329	1.634062
C	-4.752680	-2.461016	-0.469345
C	2.449602	1.978138	-0.853676
C	2.453901	0.569852	1.098534
C	3.507370	0.177055	0.363577
C	3.593001	0.991815	-0.848160
C	1.976027	-0.025536	2.369058
C	4.423199	-0.971730	0.644594
C	3.776912	-2.261801	0.231865
C	3.442491	-3.235793	1.069218
H	-2.118352	-1.251724	-0.445795
H	-2.056715	1.612135	0.710063
H	-1.278784	-0.410077	-2.529968
H	-2.818178	0.041169	-3.240769
H	-1.563042	1.257170	-3.033541
H	-3.460399	2.603424	-1.823485
H	-4.590276	1.252559	-1.877497
H	-4.149373	1.970929	-0.330562
H	-3.853887	0.185629	1.587816
H	1.990647	2.637889	1.154646
H	-5.823216	-2.557020	2.116644
H	-5.774283	-0.816737	2.413208
H	-6.807235	-1.484768	1.145026
H	-4.706112	-3.478626	-0.073144
H	-5.694934	-2.388881	-1.018398
H	-3.943191	-2.342579	-1.187741
H	2.819518	2.994096	-0.997380
H	1.782359	1.760993	-1.689889
H	1.210272	-0.780052	2.169410
H	1.528423	0.725055	3.020747
H	2.780755	-0.521072	2.910770
H	5.359038	-0.832802	0.096971
H	4.676683	-1.006580	1.706369
H	3.555099	-2.365551	-0.826251
H	2.959422	-4.139501	0.720119
H	3.639582	-3.167108	2.132826

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	1.336148
O1	C12	1.429621
O2	C10	1.209847
O3	C18	1.217497
C4	C5	1.496924
C4	C8	1.508347
C4	C6	1.523534
C4	C7	1.507835
C5	C6	1.510505
C5	H23	1.086304
C5	C9	1.483611
C6	C10	1.472135
C6	H24	1.084691
C7	H26	1.091685
C7	H27	1.091822
C7	H25	1.087619
C8	H30	1.089639
C8	H28	1.091538
C8	H29	1.092006
C9	C11	1.336033
C9	H31	1.086362
C11	C13	1.498141
C11	C14	1.497158
C12	H32	1.091982
C12	C16	1.506385
C12	C15	1.525342
C13	H33	1.093051
C13	H35	1.092903
C13	H34	1.089785
C14	H38	1.088757
C14	H37	1.092934
C14	H36	1.093011
C15	H39	1.090715
C15	H40	1.091612
C15	C18	1.510041
C16	C19	1.482256
C16	C17	1.343223
C17	C18	1.462694
C17	C20	1.495801
C19	H42	1.090154
C19	H43	1.089309
C19	H41	1.093405
C20	C21	1.500772
C20	H44	1.093154
C20	H45	1.092170
C21	H46	1.086082
C21	C22	1.327275
C22	H47	1.082550
C22	H48	1.083893

Solvation input


CPCM Dielectric	-0.03780602Eh
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	-965.41499330	Eh
Nuclear Repulsion	1823.23177082	Eh
Electronic Energy	-2788.64676413	Eh
One Electron Energy	-4933.36299115	Eh
Two Electron Energy	2144.71622703	Eh
Potential Energy	-1926.41613815	Eh
Kinetic Energy	961.00114485	Eh
Virial Ratio	2.00459297
Dispersion correction	-0.023698259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.54152	22.28117	-2.26035
y	-9.15919	9.92338	0.76419
z	2.96885	-1.04344	1.92540
μ [Debye]			7.79315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4149933	Eh
Final Single Point Energy	-965.43869156
CPCM Dielectric	-0.03780602	Eh
Nuclear Repulsion	1823.23177082	Eh
Dispersion correction	-0.023698259	Eh

Report data

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