Allethrin_RS_CONF118_gas

Title:	Allethrin_RS_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453621
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_CONF118_gas
O	-0.099937	0.193531	0.163167
O	1.222108	-0.550182	-1.489236
O	-4.275481	-1.489704	1.278289
C	3.377758	1.390455	-0.438428
C	3.435687	0.277955	0.551579
C	2.089990	0.917596	0.199283
C	3.682572	1.137423	-1.894703
C	3.851405	2.747997	0.028796
C	3.768180	-1.116423	0.167662
C	1.068756	0.110621	-0.498887
C	3.285829	-2.208773	0.760213
C	-1.218730	-0.552688	-0.310918
C	2.285105	-2.171470	1.874678
C	3.714901	-3.580041	0.336705
C	-1.893807	-1.314651	0.823050
C	-2.279374	0.384442	-0.830473
C	-3.480350	0.129438	-0.294556
C	-3.366281	-0.964321	0.690102
C	-1.932373	1.416800	-1.839207
C	-4.780615	0.800728	-0.574005
C	-4.980566	2.103003	0.147952
C	-4.101677	2.721823	0.923414
H	3.778899	0.561083	1.544022
H	1.677892	1.565452	0.964650
H	3.175576	1.871332	-2.523097
H	4.755352	1.250112	-2.062703
H	3.385871	0.151982	-2.238608
H	4.930043	2.844246	-0.107289
H	3.372052	3.546971	-0.539690
H	3.636430	2.916701	1.084710
H	4.482064	-1.241774	-0.640207
H	-0.894874	-1.223733	-1.110664
H	1.383246	-2.725266	1.598979
H	1.984555	-1.162399	2.150050
H	2.683567	-2.657406	2.769222
H	4.431576	-3.549890	-0.482649
H	2.858061	-4.174912	0.011636
H	4.174845	-4.122096	1.166931
H	-1.532091	-0.966858	1.793266
H	-1.738561	-2.392773	0.784491
H	-1.297911	2.186340	-1.394500
H	-1.366793	0.980922	-2.665033
H	-2.814774	1.912190	-2.239313
H	-5.592882	0.122185	-0.297773
H	-4.896840	0.975066	-1.648787
H	-5.955693	2.556304	-0.000680
H	-4.346866	3.660076	1.401381
H	-3.115229	2.320973	1.118638

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	1.345746
O1	C12	1.425937
O2	C10	1.200404
O3	C18	1.203593
C4	C5	1.490344
C4	C7	1.509196
C4	C6	1.512818
C4	C8	1.511807
C5	C6	1.531063
C5	H23	1.087612
C5	C9	1.483993
C6	H24	1.084126
C6	C10	1.477014
C7	H26	1.091687
C7	H25	1.091122
C7	H27	1.085079
C8	H28	1.091441
C8	H30	1.090701
C8	H29	1.091474
C9	H31	1.085355
C9	C11	1.333045
C11	C14	1.497945
C11	C13	1.498290
C12	C16	1.507686
C12	H32	1.093059
C12	C15	1.523877
C13	H33	1.093641
C13	H35	1.093213
C13	H34	1.088294
C14	H38	1.092999
C14	H37	1.092573
C14	H36	1.088978
C15	H39	1.092299
C15	H40	1.089924
C15	C18	1.519403
C16	C19	1.484492
C16	C17	1.339618
C17	C18	1.476100
C17	C20	1.489769
C19	H41	1.092016
C19	H42	1.091723
C19	H43	1.088176
C20	C21	1.502372
C20	H45	1.095015
C20	H44	1.093848
C21	H46	1.085562
C21	C22	1.325415
C22	H47	1.081152
C22	H48	1.082531

Total SCF energy

	Value	Units
Total Energy	-965.40137035	Eh
Nuclear Repulsion	1839.80480076	Eh
Electronic Energy	-2805.20617110	Eh
One Electron Energy	-4965.76469137	Eh
Two Electron Energy	2160.55852026	Eh
Potential Energy	-1926.44690054	Eh
Kinetic Energy	961.04553020	Eh
Virial Ratio	2.00453240
Dispersion correction	-0.024442510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27723	-15.33629	0.94094
y	4.65452	-3.81460	0.83992
z	-1.10550	0.80154	-0.30395
μ [Debye]			3.29770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40137035	Eh
Final Single Point Energy	-965.42581286
Nuclear Repulsion	1839.80480076	Eh
Dispersion correction	-0.024442510	Eh

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