Allethrin_RS_CONF138_water

Title:	Allethrin_RS_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453791
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_CONF138_water
O	-0.286959	0.606554	0.270582
O	1.083580	0.716776	-1.484293
O	-4.080085	-1.270271	-1.595536
C	3.303990	1.047941	0.713123
C	3.256165	-0.418619	0.429135
C	1.958672	0.342628	0.726323
C	3.660681	2.045603	-0.360456
C	3.806456	1.461332	2.076282
C	3.566210	-0.997942	-0.890855
C	0.924744	0.572660	-0.292839
C	4.093482	-2.207801	-1.115767
C	-1.406830	0.875015	-0.576434
C	4.438823	-3.218849	-0.065634
C	4.383663	-2.657477	-2.516873
C	-1.853802	-0.315993	-1.415638
C	-2.577142	1.189132	0.315487
C	-3.659959	0.465525	-0.009841
C	-3.316026	-0.479906	-1.075074
C	-2.455484	2.214118	1.378258
C	-5.018631	0.518675	0.612055
C	-5.104128	-0.410825	1.786618
C	-5.326256	-0.021235	3.035834
H	3.539348	-1.038765	1.271860
H	1.552387	0.164572	1.714712
H	3.368957	1.755813	-1.365326
H	3.200244	3.012029	-0.147798
H	4.741999	2.194186	-0.366690
H	3.534426	0.739405	2.846874
H	4.894592	1.548558	2.070795
H	3.396244	2.430589	2.365688
H	3.372272	-0.381741	-1.760037
H	-1.187090	1.747168	-1.199531
H	5.479789	-3.535649	-0.170369
H	3.831967	-4.119829	-0.190175
H	4.301942	-2.868280	0.955377
H	3.862209	-3.590772	-2.744867
H	5.449423	-2.860778	-2.650825
H	4.086223	-1.916081	-3.258218
H	-1.317083	-1.227923	-1.142918
H	-1.718632	-0.165281	-2.486703
H	-1.878614	1.823370	2.219705
H	-1.922995	3.093625	1.012651
H	-3.424435	2.527704	1.761634
H	-5.765059	0.235301	-0.135221
H	-5.253392	1.537216	0.925618
H	-4.955411	-1.465176	1.572429
H	-5.363660	-0.733097	3.850435
H	-5.471492	1.022131	3.291648

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	1.336718
O1	C12	1.429552
O2	C10	1.210604
O3	C18	1.216283
C4	C5	1.494568
C4	C6	1.519053
C4	C8	1.510486
C4	C7	1.508353
C5	C6	1.533397
C5	C9	1.474489
C5	H23	1.083955
C6	H24	1.083367
C6	C10	1.469902
C7	H27	1.091496
C7	H26	1.091423
C7	H25	1.085746
C8	H28	1.090409
C8	H29	1.091640
C8	H30	1.091553
C9	C11	1.338790
C9	H31	1.082956
C11	C14	1.499837
C11	C13	1.498085
C12	H32	1.094160
C12	C16	1.504601
C12	C15	1.523991
C13	H35	1.088163
C13	H33	1.093134
C13	H34	1.093412
C14	H37	1.093215
C14	H38	1.089831
C14	H36	1.093131
C15	H40	1.090030
C15	H39	1.092730
C15	C18	1.510282
C16	C19	1.481512
C16	C17	1.342363
C17	C20	1.495182
C17	C18	1.465214
C19	H42	1.091213
C19	H41	1.092472
C19	H43	1.088200
C20	C21	1.500293
C20	H44	1.093562
C20	H45	1.091265
C21	H46	1.086117
C21	C22	1.327276
C22	H47	1.082461
C22	H48	1.084042

Solvation input


CPCM Dielectric	-0.03638824Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41658490	Eh
Nuclear Repulsion	1784.24201818	Eh
Electronic Energy	-2749.65860308	Eh
One Electron Energy	-4855.00886677	Eh
Two Electron Energy	2105.35026369	Eh
Potential Energy	-1926.41231644	Eh
Kinetic Energy	960.99573154	Eh
Virial Ratio	2.00460028
Dispersion correction	-0.021837510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.03836	-17.64200	1.39636
y	-0.13311	1.50300	1.36989
z	7.97770	-5.91679	2.06091
μ [Debye]			7.22237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4165849	Eh
Final Single Point Energy	-965.43842241
CPCM Dielectric	-0.03638824	Eh
Nuclear Repulsion	1784.24201818	Eh
Dispersion correction	-0.021837510	Eh

Report data

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