Allethrin_RS_CONF112_gas

Title:	Allethrin_RS_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453618
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_CONF112_gas
O	-0.040558	0.253259	0.240572
O	1.286312	-0.759982	-1.256172
O	-4.335483	-0.846592	1.519551
C	3.412814	1.381288	-0.564366
C	3.513698	0.420958	0.570773
C	2.147508	0.977258	0.161033
C	3.693618	0.927254	-1.976066
C	3.866010	2.800624	-0.306137
C	3.872012	-1.005255	0.373288
C	1.128667	0.061899	-0.394075
C	3.416787	-2.019576	1.108096
C	-1.143045	-0.599677	-0.068311
C	2.430033	-1.854308	2.223301
C	3.860312	-3.427039	0.851520
C	-1.926778	-0.925845	1.196615
C	-2.130446	0.105228	-0.967344
C	-3.370722	0.082298	-0.461664
C	-3.367208	-0.593900	0.850661
C	-1.680129	0.690552	-2.256493
C	-4.632633	0.660762	-1.013601
C	-4.852371	2.038714	-0.456570
C	-5.762001	2.343907	0.457405
H	3.867396	0.847889	1.506413
H	1.736587	1.721177	0.834095
H	3.173891	1.566677	-2.691600
H	4.763219	1.014224	-2.178010
H	3.392319	-0.096694	-2.171612
H	3.357152	3.501570	-0.970113
H	3.670428	3.114681	0.720121
H	4.939096	2.896962	-0.480718
H	4.578651	-1.223018	-0.421232
H	-0.774813	-1.502430	-0.562683
H	2.117592	-0.822662	2.371613
H	2.847265	-2.215779	3.166577
H	1.533918	-2.451445	2.034646
H	4.571676	-3.487781	0.029163
H	3.007913	-4.064509	0.604857
H	4.330620	-3.861489	1.737198
H	-1.604803	-0.296931	2.029219
H	-1.829047	-1.963383	1.516762
H	-2.515248	1.012706	-2.875875
H	-1.042739	1.560558	-2.083545
H	-1.082494	-0.025687	-2.822056
H	-5.470629	0.014890	-0.744939
H	-4.591659	0.699182	-2.105018
H	-4.180380	2.809930	-0.821089
H	-5.861680	3.349956	0.841341
H	-6.432723	1.596662	0.861941

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	1.427721
O1	C10	1.344055
O2	C10	1.201479
O3	C18	1.203671
C4	C5	1.490286
C4	C7	1.509270
C4	C6	1.513421
C4	C8	1.512145
C5	C6	1.530958
C5	H23	1.087564
C5	C9	1.483736
C6	H24	1.084105
C6	C10	1.477858
C7	H26	1.091967
C7	H25	1.091314
C7	H27	1.085122
C8	H30	1.091455
C8	H29	1.090912
C8	H28	1.091387
C9	H31	1.085367
C9	C11	1.332674
C11	C14	1.497831
C11	C13	1.498225
C12	C16	1.510004
C12	C15	1.523372
C12	H32	1.093143
C13	H35	1.093245
C13	H34	1.092938
C13	H33	1.088076
C14	H38	1.092869
C14	H37	1.092609
C14	H36	1.089036
C15	H39	1.091984
C15	H40	1.090197
C15	C18	1.518127
C16	C19	1.485697
C16	C17	1.339598
C17	C18	1.476297
C17	C20	1.493879
C19	H41	1.088504
C19	H42	1.092285
C19	H43	1.090884
C20	H45	1.092861
C20	C21	1.502438
C20	H44	1.091589
C21	H46	1.085919
C21	C22	1.325111
C22	H47	1.081424
C22	H48	1.082540

Total SCF energy

	Value	Units
Total Energy	-965.40124758	Eh
Nuclear Repulsion	1828.24606535	Eh
Electronic Energy	-2793.64731293	Eh
One Electron Energy	-4942.73431637	Eh
Two Electron Energy	2149.08700345	Eh
Potential Energy	-1926.44579666	Eh
Kinetic Energy	961.04454908	Eh
Virial Ratio	2.00453330
Dispersion correction	-0.023961102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68276	-14.57982	1.10294
y	2.89104	-2.32519	0.56585
z	-2.28326	1.89686	-0.38640
μ [Debye]			3.30039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40124758	Eh
Final Single Point Energy	-965.42520868
Nuclear Repulsion	1828.24606535	Eh
Dispersion correction	-0.023961102	Eh

Report data

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