Allethrin_RR_CONF43_water

Title:	Allethrin_RR_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453596
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_CONF43_water
O	-0.130004	0.612964	-0.251401
O	1.097285	0.275081	-2.086313
O	-3.640514	-2.314917	-0.922186
C	3.260900	1.759024	-0.294984
C	3.556623	0.303205	-0.401814
C	2.165860	0.741999	0.006350
C	3.761271	2.524556	0.905712
C	3.205780	2.594946	-1.549218
C	4.431014	-0.402238	0.570793
C	1.030840	0.522411	-0.902109
C	4.229697	-1.640726	1.028936
C	-1.330999	0.400786	-0.999687
C	5.182168	-2.277236	1.993997
C	3.059561	-2.489552	0.637299
C	-1.614495	-1.061246	-1.300915
C	-2.478993	0.856104	-0.143169
C	-3.438205	-0.089189	-0.027753
C	-3.003855	-1.293677	-0.758506
C	-2.463957	2.228590	0.413849
C	-4.700333	0.072475	0.677819
C	-5.629470	-0.860207	0.911393
C	-6.893883	-0.589290	1.649932
H	3.611903	-0.066435	-1.423453
H	1.920794	0.644762	1.057901
H	3.135333	3.399756	1.087965
H	3.762173	1.923263	1.814729
H	4.780488	2.878182	0.737374
H	2.924091	2.027125	-2.433321
H	2.502174	3.422023	-1.438204
H	4.189864	3.026875	-1.741774
H	5.314781	0.133316	0.906917
H	-1.301651	1.005100	-1.911293
H	5.610772	-3.191424	1.575540
H	6.002246	-1.611926	2.262772
H	4.668717	-2.570671	2.913130
H	2.435547	-2.709653	1.507445
H	2.427772	-2.032455	-0.122019
H	3.398294	-3.454371	0.252297
H	-0.916564	-1.725882	-0.785025
H	-1.569676	-1.301998	-2.362944
H	-3.406038	2.510866	0.877477
H	-2.236931	2.951611	-0.372973
H	-1.679257	2.330853	1.167062
H	-4.892589	1.071916	1.056826
H	-5.491680	-1.876781	0.565916
H	-7.763713	-0.810582	1.027117
H	-6.977847	-1.232525	2.529051
H	-6.965425	0.447492	1.978052

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	1.333859
O1	C12	1.430853
O2	C10	1.211580
O3	C18	1.214519
C4	C7	1.509331
C4	C6	1.524551
C4	C8	1.508279
C4	C5	1.489387
C5	C6	1.514384
C5	H23	1.087858
C5	C9	1.485993
C6	H24	1.084100
C6	C10	1.470302
C7	H27	1.091876
C7	H26	1.089893
C7	H25	1.091325
C8	H30	1.091816
C8	H29	1.091532
C8	H28	1.087845
C9	H31	1.086665
C9	C11	1.335768
C11	C13	1.497895
C11	C14	1.497699
C12	C16	1.502940
C12	H32	1.094113
C12	C15	1.519423
C13	H34	1.089681
C13	H33	1.092953
C13	H35	1.092951
C14	H38	1.092631
C14	H37	1.088420
C14	H36	1.093157
C15	H40	1.089897
C15	H39	1.093157
C15	C18	1.509488
C16	C19	1.481288
C16	C17	1.351661
C17	C18	1.474263
C17	C20	1.454969
C19	H41	1.087266
C19	H43	1.092493
C19	H42	1.092423
C20	C21	1.337067
C20	H44	1.086044
C21	H45	1.082480
C21	C22	1.489153
C22	H46	1.092462
C22	H47	1.092544
C22	H48	1.089816

Solvation input


CPCM Dielectric	-0.03358728Eh
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	-965.42498204	Eh
Nuclear Repulsion	1779.89387190	Eh
Electronic Energy	-2745.31885394	Eh
One Electron Energy	-4846.25550979	Eh
Two Electron Energy	2100.93665585	Eh
Potential Energy	-1926.43059185	Eh
Kinetic Energy	961.00560981	Eh
Virial Ratio	2.00459870
Dispersion correction	-0.021713505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.70722	-11.92875	0.77847
y	5.00619	-3.03804	1.96815
z	11.00920	-9.47538	1.53382
μ [Debye]			6.64390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42498204	Eh
Final Single Point Energy	-965.44669554
CPCM Dielectric	-0.03358728	Eh
Nuclear Repulsion	1779.8938719	Eh
Dispersion correction	-0.021713505	Eh

Report data

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