Allethrin_CONF222_gas

Title:	Allethrin_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453261
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_CONF222_gas
O	0.388498	-0.380731	0.517708
O	-0.949586	0.531788	2.057970
O	3.767327	2.698101	0.032091
C	-2.959587	-1.605144	0.860195
C	-3.312257	-0.225304	0.421441
C	-1.890088	-0.715458	0.244143
C	-2.938606	-1.917358	2.336673
C	-3.386606	-2.777107	0.008840
C	-4.169782	0.041748	-0.761865
C	-0.810058	-0.116825	1.054058
C	-4.061598	1.104384	-1.560206
C	1.534137	0.149254	1.185599
C	-4.993649	1.313029	-2.714706
C	-3.021270	2.166635	-1.379104
C	1.770472	1.632235	0.919076
C	2.735871	-0.550353	0.606353
C	3.641310	0.311786	0.127895
C	3.159684	1.696507	0.307840
C	2.813745	-2.033209	0.622456
C	4.945925	0.009685	-0.524491
C	4.839609	-0.447202	-1.952392
C	3.725411	-0.661845	-2.637776
H	-3.417489	0.485637	1.237725
H	-1.595505	-0.988754	-0.762760
H	-3.931450	-2.239853	2.656618
H	-2.243905	-2.730711	2.555791
H	-2.657425	-1.061415	2.945984
H	-3.377540	-2.545207	-1.055922
H	-2.722393	-3.627920	0.168443
H	-4.397537	-3.095706	0.270897
H	-4.964053	-0.671726	-0.960984
H	1.452594	-0.056736	2.257825
H	-4.444008	1.375805	-3.656823
H	-5.722928	0.509286	-2.803968
H	-5.541042	2.252709	-2.611387
H	-3.487686	3.150226	-1.285230
H	-2.399132	2.009878	-0.500491
H	-2.365812	2.218539	-2.252391
H	1.709253	2.244100	1.818514
H	1.045861	2.037838	0.210027
H	2.616178	-2.420604	1.624190
H	3.785178	-2.396815	0.294538
H	2.057724	-2.464437	-0.035753
H	5.573410	0.904953	-0.491179
H	5.490008	-0.751212	0.045121
H	5.793262	-0.604653	-2.446514
H	3.762896	-0.986119	-3.668478
H	2.741289	-0.515100	-2.210825

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	1.428094
O1	C10	1.339348
O2	C10	1.203331
O3	C18	1.203519
C4	C5	1.490248
C4	C7	1.509273
C4	C8	1.510181
C4	C6	1.521476
C5	H23	1.087580
C5	C9	1.485557
C5	C6	1.514678
C6	H24	1.084123
C6	C10	1.476749
C7	H27	1.087640
C7	H26	1.091863
C7	H25	1.091837
C8	H30	1.091861
C8	H29	1.091116
C8	H28	1.089760
C9	C11	1.333509
C9	H31	1.086075
C11	C14	1.497818
C11	C13	1.498373
C12	C15	1.525163
C12	H32	1.094874
C12	C16	1.506367
C13	H33	1.092534
C13	H35	1.092388
C13	H34	1.088953
C14	H37	1.087929
C14	H36	1.092615
C14	H38	1.093137
C15	C18	1.519095
C15	H39	1.089548
C15	H40	1.091937
C16	C19	1.484987
C16	C17	1.338666
C17	C18	1.477090
C17	C20	1.489595
C19	H43	1.091222
C19	H42	1.087852
C19	H41	1.092052
C20	H44	1.093779
C20	C21	1.502980
C20	H45	1.095193
C21	H46	1.085542
C21	C22	1.325617
C22	H47	1.081159
C22	H48	1.082736

Total SCF energy

	Value	Units
Total Energy	-965.40616641	Eh
Nuclear Repulsion	1812.22816301	Eh
Electronic Energy	-2777.63432942	Eh
One Electron Energy	-4910.51540457	Eh
Two Electron Energy	2132.88107515	Eh
Potential Energy	-1926.45204719	Eh
Kinetic Energy	961.04588078	Eh
Virial Ratio	2.00453702
Dispersion correction	-0.023182976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.56044	16.02114	-0.53930
y	-9.63384	8.10528	-1.52856
z	-7.99700	7.72186	-0.27514
μ [Debye]			4.17897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40616641	Eh
Final Single Point Energy	-965.42934939
Nuclear Repulsion	1812.22816301	Eh
Dispersion correction	-0.023182976	Eh

Report data

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