Allethrin_RS_CONF65_gas

Title:	Allethrin_RS_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453679
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_CONF65_gas
O	-0.366701	0.373300	0.465549
O	0.738894	-1.539576	0.104059
O	-4.811796	1.103644	1.352250
C	2.957198	0.362483	-1.003529
C	3.321676	0.160568	0.434422
C	1.896682	0.566681	0.063925
C	2.901297	-0.811605	-1.949004
C	3.450960	1.626048	-1.668304
C	3.657161	-1.156666	1.006625
C	0.739308	-0.339854	0.209904
C	4.701685	-1.426075	1.794305
C	-1.611262	-0.313380	0.615585
C	5.734252	-0.436807	2.243157
C	4.918033	-2.817430	2.312698
C	-2.493576	0.424488	1.613496
C	-2.389112	-0.297107	-0.680077
C	-3.616750	0.214185	-0.518881
C	-3.801413	0.653244	0.878259
C	-1.786759	-0.831602	-1.928875
C	-4.697317	0.415168	-1.531150
C	-4.586800	1.783423	-2.140734
C	-5.407919	2.789778	-1.879052
H	3.865364	0.990851	0.871745
H	1.651453	1.601279	0.272910
H	2.236087	-0.594978	-2.787351
H	3.896684	-0.993053	-2.357482
H	2.560823	-1.732822	-1.487640
H	2.804310	1.910927	-2.500331
H	3.487438	2.467520	-0.975188
H	4.457468	1.480674	-2.064808
H	2.993325	-1.976266	0.765197
H	-1.421753	-1.344871	0.923453
H	6.731530	-0.764262	1.939498
H	5.751534	-0.365803	3.333397
H	5.589594	0.566407	1.848974
H	5.888671	-3.209529	1.997939
H	4.149434	-3.507688	1.967988
H	4.916071	-2.833250	3.405803
H	-2.059629	1.387450	1.888677
H	-2.660572	-0.130713	2.536768
H	-0.956509	-0.202789	-2.258711
H	-1.377048	-1.829727	-1.770371
H	-2.507247	-0.875758	-2.743602
H	-5.668052	0.303327	-1.044803
H	-4.637219	-0.349150	-2.310123
H	-3.745535	1.937253	-2.810070
H	-5.269521	3.764040	-2.327505
H	-6.241786	2.678240	-1.197764

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	1.340596
O1	C12	1.429326
O2	C10	1.204382
O3	C18	1.203496
C4	C6	1.518502
C4	C8	1.510736
C4	C5	1.497103
C4	C7	1.508486
C5	C6	1.527352
C5	H23	1.084536
C5	C9	1.474812
C6	H24	1.083607
C6	C10	1.477373
C7	H25	1.091905
C7	H27	1.085090
C7	H26	1.091134
C8	H29	1.090787
C8	H30	1.091516
C8	H28	1.091596
C9	C11	1.335684
C9	H31	1.081993
C11	C14	1.500469
C11	C13	1.498771
C12	H32	1.093010
C12	C16	1.511309
C12	C15	1.522745
C13	H35	1.087541
C13	H34	1.092686
C13	H33	1.092703
C14	H36	1.093139
C14	H38	1.093221
C14	H37	1.089048
C15	H39	1.091481
C15	C18	1.517676
C15	H40	1.090214
C16	C17	1.339589
C16	C19	1.485938
C17	C18	1.476101
C17	C20	1.494225
C19	H41	1.092480
C19	H42	1.090523
C19	H43	1.088500
C20	H44	1.091498
C20	C21	1.501975
C20	H45	1.092974
C21	H46	1.086002
C21	C22	1.324939
C22	H48	1.082556
C22	H47	1.081411

Total SCF energy

	Value	Units
Total Energy	-965.40364324	Eh
Nuclear Repulsion	1788.39139692	Eh
Electronic Energy	-2753.79504015	Eh
One Electron Energy	-4862.91231381	Eh
Two Electron Energy	2109.11727366	Eh
Potential Energy	-1926.44517015	Eh
Kinetic Energy	961.04152692	Eh
Virial Ratio	2.00453895
Dispersion correction	-0.022364294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.83500	-21.46604	1.36896
y	-1.85905	1.86039	0.00134
z	-6.28876	5.64028	-0.64847
μ [Debye]			3.85028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40364324	Eh
Final Single Point Energy	-965.42600753
Nuclear Repulsion	1788.39139692	Eh
Dispersion correction	-0.022364294	Eh

Report data

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