Allethrin_RS_CONF217_water

Title:	Allethrin_RS_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453827
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_RS_CONF217_water
O	0.016812	0.921520	0.474551
O	1.154846	1.501010	-1.353798
O	-2.690251	-2.332129	-0.970324
C	3.719453	1.468996	0.374331
C	3.313672	0.035025	0.464724
C	2.292394	1.150667	0.740765
C	4.101655	2.089185	-0.948048
C	4.546670	2.008257	1.519741
C	3.174900	-0.835736	-0.729117
C	1.141436	1.237803	-0.173539
C	2.416033	-1.934670	-0.776973
C	-1.195825	0.849339	-0.287082
C	1.579409	-2.411528	0.371254
C	2.354181	-2.786910	-2.006722
C	-1.267229	-0.379052	-1.187095
C	-2.302678	0.660771	0.718206
C	-2.932373	-0.512957	0.560923
C	-2.349352	-1.234170	-0.574792
C	-2.603949	1.723175	1.705449
C	-4.081367	-1.046201	1.344577
C	-5.424094	-0.544319	0.897999
C	-5.658185	0.358909	-0.046175
H	3.612996	-0.479340	1.373352
H	2.027152	1.269581	1.785170
H	3.612080	1.648401	-1.810672
H	3.878245	3.157268	-0.948942
H	5.177984	1.982666	-1.093300
H	4.432886	3.090400	1.606838
H	4.260834	1.564864	2.474409
H	5.605488	1.797324	1.359024
H	3.750407	-0.569589	-1.610615
H	-1.334312	1.781512	-0.840849
H	0.584318	-2.706068	0.030328
H	1.457966	-1.668454	1.157035
H	2.023745	-3.302230	0.823919
H	3.004284	-2.416010	-2.798719
H	1.333712	-2.829471	-2.396225
H	2.642894	-3.817518	-1.785288
H	-0.329123	-0.932275	-1.252671
H	-1.550890	-0.112481	-2.206796
H	-2.923189	2.629627	1.184955
H	-3.391028	1.435749	2.399238
H	-1.716627	1.991650	2.281663
H	-3.959828	-0.808109	2.405186
H	-4.083446	-2.138862	1.296194
H	-6.265796	-0.978470	1.428618
H	-6.670896	0.655707	-0.286914
H	-4.867023	0.830107	-0.617097

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	1.335977
O1	C12	1.433800
O2	C10	1.209326
O3	C18	1.215801
C4	C5	1.493018
C4	C6	1.507350
C4	C7	1.509768
C4	C8	1.512301
C5	C6	1.537486
C5	H23	1.086173
C5	C9	1.484163
C6	H24	1.084101
C6	C10	1.472497
C7	H26	1.091198
C7	H27	1.091297
C7	H25	1.085401
C8	H28	1.091589
C8	H30	1.091521
C8	H29	1.090729
C9	C11	1.336348
C9	H31	1.085855
C11	C13	1.498586
C11	C14	1.497472
C12	H32	1.093061
C12	C16	1.507078
C12	C15	1.524489
C13	H35	1.093476
C13	H34	1.088283
C13	H33	1.092333
C14	H38	1.092951
C14	H37	1.093106
C14	H36	1.089706
C15	H39	1.091054
C15	C18	1.509017
C15	H40	1.091473
C16	C19	1.481255
C16	C17	1.341227
C17	C20	1.489513
C17	C18	1.466257
C19	H43	1.091532
C19	H41	1.092924
C19	H42	1.087865
C20	H45	1.093734
C20	H44	1.093778
C20	C21	1.501410
C21	C22	1.327435
C21	H46	1.085590
C22	H48	1.083474
C22	H47	1.082418

Solvation input


CPCM Dielectric	-0.03735243Eh
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	-965.41401298	Eh
Nuclear Repulsion	1868.58019144	Eh
Electronic Energy	-2833.99420442	Eh
One Electron Energy	-5023.77758507	Eh
Two Electron Energy	2189.78338065	Eh
Potential Energy	-1926.42038621	Eh
Kinetic Energy	961.00637323	Eh
Virial Ratio	2.00458648
Dispersion correction	-0.025775745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97558	-9.58208	0.39351
y	0.90665	0.42122	1.32788
z	3.84410	-1.80958	2.03452
μ [Debye]			6.25581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41401298	Eh
Final Single Point Energy	-965.43978873
CPCM Dielectric	-0.03735243	Eh
Nuclear Repulsion	1868.58019144	Eh
Dispersion correction	-0.025775745	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License