Allethrin_RR_CONF106_gas

Title:	Allethrin_RR_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453469
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_CONF106_gas
O	-0.092852	-0.320332	-0.017667
O	0.908722	0.572277	-1.817849
O	-3.926697	-2.853742	0.163789
C	2.745592	1.837754	0.398226
C	3.449258	0.709090	-0.273105
C	2.054783	0.486953	0.277962
C	3.154172	2.225551	1.799291
C	2.287277	3.011673	-0.432775
C	4.614090	0.023557	0.343414
C	0.929768	0.271153	-0.653115
C	4.918032	-1.265246	0.183962
C	-1.283909	-0.621557	-0.743539
C	6.126914	-1.869269	0.830743
C	4.096691	-2.207892	-0.640484
C	-1.727329	-2.054506	-0.481268
C	-2.423693	0.238273	-0.251919
C	-3.506292	-0.497798	0.059924
C	-3.178320	-1.937285	-0.054869
C	-2.268672	1.713533	-0.190176
C	-4.829627	-0.080958	0.500429
C	-5.482462	1.006608	0.089495
C	-6.843013	1.399878	0.554630
H	3.473679	0.781890	-1.357835
H	1.986668	-0.074240	1.202848
H	3.447632	1.367117	2.403164
H	3.997068	2.919441	1.776128
H	2.331311	2.725095	2.313126
H	2.041823	2.737751	-1.455656
H	1.408657	3.486187	0.009839
H	3.078526	3.762504	-0.471178
H	5.276970	0.636768	0.947142
H	-1.114765	-0.436171	-1.807569
H	5.846828	-2.697133	1.486998
H	6.808485	-2.282193	0.083085
H	6.680954	-1.143345	1.424587
H	3.245227	-1.728393	-1.118200
H	4.706230	-2.661298	-1.425934
H	3.720587	-3.031534	-0.028116
H	-1.146994	-2.501507	0.328371
H	-1.629675	-2.708045	-1.348474
H	-3.043457	2.173672	0.419800
H	-2.319451	2.153214	-1.189668
H	-1.298667	1.990255	0.224435
H	-5.323660	-0.757793	1.190979
H	-5.027237	1.652166	-0.655420
H	-7.543941	1.451298	-0.281042
H	-7.240453	0.696376	1.285173
H	-6.831049	2.391318	1.012624

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	1.341417
O1	C12	1.426970
O2	C10	1.203214
O3	C18	1.203234
C4	C6	1.521954
C4	C7	1.510069
C4	C8	1.509537
C4	C5	1.489870
C5	C6	1.515777
C5	H23	1.087444
C5	C9	1.485559
C6	H24	1.083970
C6	C10	1.476189
C7	H25	1.089812
C7	H27	1.091179
C7	H26	1.092014
C8	H29	1.092265
C8	H30	1.091466
C8	H28	1.086999
C9	C11	1.333724
C9	H31	1.086244
C11	C13	1.498187
C11	C14	1.497629
C12	H32	1.093223
C12	C16	1.510002
C12	C15	1.522744
C13	H33	1.092922
C13	H35	1.089301
C13	H34	1.092720
C14	H37	1.092724
C14	H36	1.087714
C14	H38	1.093085
C15	H40	1.090273
C15	C18	1.516882
C15	H39	1.091840
C16	C17	1.345759
C16	C19	1.484667
C17	C20	1.455684
C17	C18	1.480833
C19	H42	1.093107
C19	H41	1.088159
C19	H43	1.090590
C20	H44	1.085833
C20	C21	1.333364
C21	C22	1.490675
C21	H45	1.085759
C22	H48	1.092179
C22	H47	1.089296
C22	H46	1.091921

Total SCF energy

	Value	Units
Total Energy	-965.41208015	Eh
Nuclear Repulsion	1778.84103536	Eh
Electronic Energy	-2744.25311551	Eh
One Electron Energy	-4843.74861531	Eh
Two Electron Energy	2099.49549980	Eh
Potential Energy	-1926.45803726	Eh
Kinetic Energy	961.04595711	Eh
Virial Ratio	2.00454309
Dispersion correction	-0.022040148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53190	-13.77730	0.75460
y	10.34720	-9.26111	1.08609
z	5.11569	-4.73276	0.38293
μ [Debye]			3.49963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41208015	Eh
Final Single Point Energy	-965.43412029
Nuclear Repulsion	1778.84103536	Eh
Dispersion correction	-0.022040148	Eh

Report data

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