Allethrin_RS_CONF139_gas

Title:	Allethrin_RS_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453626
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_CONF139_gas
O	-0.326580	0.105936	0.107585
O	1.114996	-0.081947	-1.598983
O	-4.665693	-1.441267	0.164810
C	3.184744	1.118151	0.405695
C	3.266705	-0.357105	0.643598
C	1.904222	0.339559	0.631796
C	3.528299	1.702761	-0.942128
C	3.594071	2.015503	1.550830
C	3.681600	-1.321374	-0.390209
C	0.904353	0.097158	-0.428603
C	4.438175	-2.405305	-0.194630
C	-1.460792	-0.129912	-0.727089
C	4.991992	-2.856986	1.123833
C	4.800613	-3.295278	-1.346830
C	-2.270654	-1.326580	-0.241206
C	-2.398909	1.046259	-0.619390
C	-3.636813	0.672047	-0.273035
C	-3.681639	-0.790708	-0.072797
C	-1.900774	2.414174	-0.914961
C	-4.854473	1.507408	-0.050401
C	-4.999439	1.840535	1.407287
C	-5.920840	1.325425	2.208033
H	3.562169	-0.625760	1.651386
H	1.456987	0.465135	1.610904
H	3.042824	2.671929	-1.070373
H	4.605965	1.864220	-1.000531
H	3.239237	1.079183	-1.781476
H	4.670854	2.192921	1.532073
H	3.096133	2.984854	1.486444
H	3.348228	1.580895	2.520838
H	3.344623	-1.128068	-1.400460
H	-1.130336	-0.255007	-1.761223
H	4.771517	-2.187422	1.952369
H	6.078668	-2.960333	1.068274
H	4.601086	-3.843896	1.385238
H	5.884348	-3.342801	-1.481794
H	4.361037	-2.954187	-2.283031
H	4.464080	-4.320522	-1.172370
H	-1.904002	-1.684715	0.722912
H	-2.253101	-2.172617	-0.928504
H	-2.703346	3.148477	-0.949850
H	-1.186418	2.736386	-0.154693
H	-1.373284	2.437166	-1.870748
H	-5.733613	0.958173	-0.392820
H	-4.799697	2.427185	-0.638558
H	-4.265414	2.531858	1.810501
H	-5.967804	1.585867	3.256614
H	-6.652150	0.613048	1.848065

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	1.342673
O1	C12	1.427845
O2	C10	1.202597
O3	C18	1.203348
C4	C6	1.515607
C4	C7	1.508783
C4	C5	1.496561
C4	C8	1.511332
C5	H23	1.084025
C5	C6	1.530307
C5	C9	1.473333
C6	H24	1.083716
C6	C10	1.477478
C7	H27	1.084855
C7	H26	1.091258
C7	H25	1.091522
C8	H30	1.090980
C8	H28	1.091463
C8	H29	1.091663
C9	C11	1.336250
C9	H31	1.082371
C11	C13	1.499691
C11	C14	1.500326
C12	C15	1.524458
C12	H32	1.092833
C12	C16	1.508324
C13	H33	1.087841
C13	H34	1.092992
C13	H35	1.093221
C14	H38	1.093076
C14	H36	1.093140
C14	H37	1.089056
C15	C18	1.518683
C15	H39	1.091887
C15	H40	1.090168
C16	C19	1.485494
C16	C17	1.338806
C17	C18	1.477077
C17	C20	1.493349
C19	H42	1.091848
C19	H43	1.091926
C19	H41	1.088366
C20	H44	1.091695
C20	C21	1.502279
C20	H45	1.093123
C21	H46	1.085957
C21	C22	1.324957
C22	H47	1.081461
C22	H48	1.082530

Total SCF energy

	Value	Units
Total Energy	-965.40331227	Eh
Nuclear Repulsion	1779.19031992	Eh
Electronic Energy	-2744.59363219	Eh
One Electron Energy	-4844.54758618	Eh
Two Electron Energy	2099.95395399	Eh
Potential Energy	-1926.44291272	Eh
Kinetic Energy	961.03960046	Eh
Virial Ratio	2.00454062
Dispersion correction	-0.021731801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20464	-20.01232	1.19232
y	3.51980	-2.60767	0.91213
z	3.36965	-3.05895	0.31070
μ [Debye]			3.89662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40331227	Eh
Final Single Point Energy	-965.42504407
Nuclear Repulsion	1779.19031992	Eh
Dispersion correction	-0.021731801	Eh

Report data

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