Allethrin_RR_CONF15_water

Title:	Allethrin_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453568
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_RR_CONF15_water
O	-0.064032	-0.314609	0.062163
O	0.983625	0.478079	-1.755480
O	-4.172335	-2.486153	0.137938
C	2.804932	1.812073	0.446231
C	3.497175	0.651376	-0.177061
C	2.089148	0.469028	0.365376
C	3.193675	2.240925	1.840055
C	2.370005	2.964838	-0.424943
C	4.636147	-0.051499	0.465007
C	0.980252	0.231678	-0.569983
C	5.016058	-1.298436	0.173110
C	-1.245548	-0.643218	-0.673925
C	6.203088	-1.928489	0.833387
C	4.307522	-2.161727	-0.824225
C	-1.841029	-1.946421	-0.174594
C	-2.322480	0.384947	-0.447521
C	-3.501496	-0.184184	-0.107000
C	-3.310539	-1.644767	-0.020168
C	-2.021633	1.820372	-0.659124
C	-4.757529	0.521026	0.099185
C	-5.906490	0.009366	0.552801
C	-7.148123	0.810630	0.736855
H	3.532898	0.684320	-1.262815
H	2.001007	-0.052279	1.311367
H	2.378014	2.794022	2.308797
H	3.435656	1.399113	2.488362
H	4.063147	2.900487	1.808619
H	2.208565	2.684432	-1.462918
H	1.450238	3.416193	-0.048094
H	3.140632	3.737332	-0.415162
H	5.208242	0.502128	1.203712
H	-1.014389	-0.700580	-1.740133
H	6.682400	-1.256929	1.545197
H	5.917009	-2.839225	1.365454
H	6.950293	-2.226758	0.093553
H	3.396680	-1.711656	-1.215386
H	4.959430	-2.387922	-1.671550
H	4.040919	-3.122671	-0.378176
H	-1.438080	-2.212909	0.806120
H	-1.672561	-2.791414	-0.841571
H	-2.894626	2.458047	-0.547714
H	-1.607228	1.979455	-1.656166
H	-1.267306	2.165366	0.051662
H	-4.742942	1.579805	-0.141757
H	-5.975907	-1.038305	0.816097
H	-7.009765	1.856063	0.460874
H	-7.965817	0.404425	0.136775
H	-7.485876	0.773214	1.775343

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	1.430311
O1	C10	1.337373
O2	C10	1.210838
O3	C18	1.214751
C4	C6	1.524026
C4	C7	1.509232
C4	C8	1.508964
C4	C5	1.488258
C5	C6	1.519878
C5	H23	1.086841
C5	C9	1.484433
C6	H24	1.083711
C6	C10	1.469994
C7	H26	1.089727
C7	H25	1.091301
C7	H27	1.091784
C8	H29	1.091654
C8	H30	1.091196
C8	H28	1.087236
C9	C11	1.335810
C9	H31	1.086039
C11	C13	1.497322
C11	C14	1.497322
C12	C16	1.506043
C12	H32	1.092485
C12	C15	1.517322
C13	H34	1.092875
C13	H33	1.089682
C13	H35	1.092993
C14	H37	1.092752
C14	H36	1.088671
C14	H38	1.092451
C15	C18	1.508079
C15	H40	1.089611
C15	H39	1.093245
C16	C19	1.481799
C16	C17	1.352754
C17	C18	1.475570
C17	C20	1.455147
C19	H43	1.092358
C19	H42	1.091390
C19	H41	1.086811
C20	H44	1.085946
C20	C21	1.337040
C21	H45	1.082478
C21	C22	1.489145
C22	H46	1.090064
C22	H48	1.092673
C22	H47	1.092576

Solvation input


CPCM Dielectric	-0.03243646Eh
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	-965.42441747	Eh
Nuclear Repulsion	1774.09778404	Eh
Electronic Energy	-2739.52220151	Eh
One Electron Energy	-4834.55071695	Eh
Two Electron Energy	2095.02851544	Eh
Potential Energy	-1926.42430582	Eh
Kinetic Energy	960.99988835	Eh
Virial Ratio	2.00460409
Dispersion correction	-0.021845637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.16012	-13.82524	1.33488
y	8.67667	-7.32192	1.35475
z	4.70068	-4.00866	0.69202
μ [Debye]			5.14432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42441747	Eh
Final Single Point Energy	-965.4462631
CPCM Dielectric	-0.03243646	Eh
Nuclear Repulsion	1774.09778404	Eh
Dispersion correction	-0.021845637	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License