Allethrin_RS_CONF211_water

Title:	Allethrin_RS_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453824
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_CONF211_water
O	0.226343	0.567796	0.452577
O	0.904844	2.137064	1.878192
O	-4.086373	1.936969	-0.392956
C	2.773195	1.003118	-1.130971
C	3.135616	-0.007035	-0.100360
C	2.469949	1.307878	0.326558
C	1.683642	0.735265	-2.141243
C	3.899761	1.830396	-1.707363
C	2.474416	-1.327685	0.022675
C	1.143741	1.383278	0.956689
C	2.526668	-2.072702	1.129912
C	-1.085021	0.602634	1.026472
C	3.202123	-1.590351	2.382041
C	1.934779	-3.445933	1.184730
C	-1.893741	1.836391	0.641838
C	-1.849145	-0.561125	0.455287
C	-3.021312	-0.178756	-0.075136
C	-3.141614	1.279240	-0.000790
C	-1.303539	-1.936256	0.531601
C	-4.057287	-1.038758	-0.710974
C	-3.779687	-1.378216	-2.147353
C	-2.690799	-1.064247	-2.839101
H	4.185519	-0.015459	0.182174
H	3.145938	2.019017	0.786418
H	1.168015	1.659885	-2.406245
H	2.134950	0.342200	-3.054000
H	0.934460	0.017287	-1.819598
H	4.684277	2.018562	-0.973911
H	4.354467	1.315691	-2.555873
H	3.534075	2.795945	-2.061387
H	1.971906	-1.725396	-0.853990
H	-1.006640	0.489306	2.111496
H	4.285585	-1.731540	2.328718
H	2.854167	-2.139925	3.257605
H	3.026843	-0.528399	2.563653
H	1.162188	-3.509216	1.955246
H	2.694371	-4.185815	1.451046
H	1.492126	-3.743302	0.234322
H	-1.365796	2.465260	-0.078859
H	-2.149703	2.464232	1.495474
H	-0.870491	-2.130594	1.515476
H	-2.065282	-2.688765	0.330285
H	-0.502822	-2.070918	-0.200852
H	-5.033544	-0.548752	-0.650381
H	-4.170436	-1.972337	-0.150838
H	-4.565812	-1.945917	-2.635489
H	-2.584997	-1.370273	-3.871956
H	-1.866058	-0.503840	-2.413706

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	1.326936
O1	C12	1.431868
O2	C10	1.214262
O3	C18	1.216130
C4	C8	1.511876
C4	C5	1.487924
C4	C6	1.519614
C4	C7	1.509808
C5	H23	1.087287
C5	C6	1.534395
C5	C9	1.482039
C6	C10	1.470231
C6	H24	1.083582
C7	H26	1.091469
C7	H25	1.091338
C7	H27	1.086380
C8	H28	1.090332
C8	H30	1.091487
C8	H29	1.091626
C9	H31	1.085924
C9	C11	1.335573
C11	C14	1.496363
C11	C13	1.502241
C12	H32	1.093738
C12	C15	1.524509
C12	C16	1.504817
C13	H35	1.091535
C13	H33	1.093923
C13	H34	1.090742
C14	H37	1.093311
C14	H38	1.089791
C14	H36	1.092976
C15	H40	1.090135
C15	H39	1.092523
C15	C18	1.510157
C16	C19	1.481383
C16	C17	1.342211
C17	C18	1.464839
C17	C20	1.489006
C19	H43	1.093512
C19	H41	1.092386
C19	H42	1.089518
C20	C21	1.501825
C20	H44	1.094009
C20	H45	1.094589
C21	C22	1.327693
C21	H46	1.085612
C22	H48	1.084073
C22	H47	1.082421

Solvation input


CPCM Dielectric	-0.03896833Eh
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	-965.41282921	Eh
Nuclear Repulsion	1898.56794361	Eh
Electronic Energy	-2863.98077283	Eh
One Electron Energy	-5082.98264569	Eh
Two Electron Energy	2219.00187286	Eh
Potential Energy	-1926.40917417	Eh
Kinetic Energy	960.99634495	Eh
Virial Ratio	2.00459573
Dispersion correction	-0.027191221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66043	-12.92166	1.73877
y	-14.48757	11.94218	-2.54539
z	-5.07070	4.97173	-0.09897
μ [Debye]			7.83935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41282921	Eh
Final Single Point Energy	-965.44002044
CPCM Dielectric	-0.03896833	Eh
Nuclear Repulsion	1898.56794361	Eh
Dispersion correction	-0.027191221	Eh

Report data

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