Allethrin_RS_CONF125_gas

Title:	Allethrin_RS_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453625
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_CONF125_gas
O	-0.010307	0.716442	0.214489
O	1.310583	0.207691	-1.513961
O	-3.415071	-2.390670	-0.300681
C	3.599520	1.535941	0.112436
C	3.536048	0.139076	0.624832
C	2.259950	0.982047	0.552365
C	3.896033	1.808366	-1.341980
C	4.182948	2.581481	1.035617
C	3.748631	-1.042905	-0.245840
C	1.186558	0.598364	-0.384646
C	3.234207	-2.252912	-0.027840
C	-1.155070	0.368505	-0.558753
C	2.314033	-2.562939	1.112963
C	3.531548	-3.402719	-0.940152
C	-1.375121	-1.132478	-0.714894
C	-2.368906	0.867438	0.181327
C	-3.287805	-0.092849	0.345134
C	-2.795539	-1.359833	-0.230077
C	-2.457512	2.291074	0.593682
C	-4.650142	0.023452	0.954408
C	-5.632019	0.628020	-0.004443
C	-6.326361	1.734563	0.222620
H	3.881141	0.008314	1.647638
H	1.892903	1.349002	1.503999
H	3.477569	2.770977	-1.640290
H	4.976685	1.862470	-1.488245
H	3.499330	1.056197	-2.016577
H	3.783483	3.571331	0.808182
H	3.967846	2.369632	2.083849
H	5.267870	2.626823	0.925005
H	4.391100	-0.905764	-1.109198
H	-1.090248	0.858629	-1.536426
H	2.109205	-1.700883	1.744722
H	2.726780	-3.352797	1.745376
H	1.356883	-2.938748	0.740730
H	2.614225	-3.789499	-1.390647
H	3.986522	-4.233083	-0.394413
H	4.206377	-3.120310	-1.746912
H	-0.687454	-1.703266	-0.086334
H	-1.240859	-1.486062	-1.736332
H	-2.283652	2.948663	-0.261075
H	-3.430384	2.538123	1.011927
H	-1.690111	2.528172	1.332368
H	-4.612691	0.613977	1.872600
H	-4.989043	-0.977671	1.234119
H	-5.757135	0.101797	-0.945556
H	-7.022157	2.127267	-0.505986
H	-6.231876	2.287829	1.149665

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	1.424586
O1	C10	1.343648
O2	C10	1.201399
O3	C18	1.204753
C4	C5	1.489231
C4	C6	1.514854
C4	C7	1.509126
C4	C8	1.511888
C5	C6	1.531103
C5	C9	1.483354
C5	H23	1.087345
C6	H24	1.083968
C6	C10	1.475592
C7	H26	1.091847
C7	H25	1.091202
C7	H27	1.085455
C8	H29	1.090843
C8	H30	1.091488
C8	H28	1.091376
C9	C11	1.332769
C9	H31	1.084878
C11	C13	1.498088
C11	C14	1.497592
C12	C15	1.525042
C12	C16	1.506669
C12	H32	1.095567
C13	H35	1.093584
C13	H34	1.092786
C13	H33	1.088216
C14	H37	1.092857
C14	H36	1.092715
C14	H38	1.089041
C15	H40	1.089212
C15	C18	1.518000
C15	H39	1.092599
C16	C19	1.484799
C16	C17	1.339164
C17	C18	1.475955
C17	C20	1.496898
C19	H42	1.087401
C19	H43	1.091227
C19	H41	1.092364
C20	H44	1.092336
C20	H45	1.093316
C20	C21	1.499660
C21	C22	1.325936
C21	H46	1.085476
C22	H48	1.083717
C22	H47	1.081303

Total SCF energy

	Value	Units
Total Energy	-965.40271133	Eh
Nuclear Repulsion	1822.85915820	Eh
Electronic Energy	-2788.26186953	Eh
One Electron Energy	-4931.93171760	Eh
Two Electron Energy	2143.66984808	Eh
Potential Energy	-1926.45128334	Eh
Kinetic Energy	961.04857201	Eh
Virial Ratio	2.00453061
Dispersion correction	-0.023689532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52925	-11.82738	0.70187
y	4.84881	-3.55862	1.29019
z	3.31680	-2.61855	0.69825
μ [Debye]			4.13366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40271133	Eh
Final Single Point Energy	-965.42640086
Nuclear Repulsion	1822.8591582	Eh
Dispersion correction	-0.023689532	Eh

Report data

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