Allethrin_RR_CONF23_octanol

Title:	Allethrin_RR_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453528
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_CONF23_octanol
O	-0.067064	-0.268507	0.036771
O	0.967119	0.552674	-1.775029
O	-4.137396	-2.505955	0.114306
C	2.847023	1.827557	0.398636
C	3.501769	0.634825	-0.205223
C	2.087381	0.508724	0.338124
C	3.249676	2.263709	1.786615
C	2.458954	2.982469	-0.492342
C	4.621139	-0.089171	0.449454
C	0.971608	0.287300	-0.595914
C	4.940045	-1.365235	0.216301
C	-1.249888	-0.597849	-0.695404
C	6.115401	-2.011251	0.883075
C	4.172261	-2.246782	-0.719601
C	-1.819091	-1.923173	-0.222580
C	-2.341264	0.406333	-0.432437
C	-3.507199	-0.189777	-0.095815
C	-3.293336	-1.650609	-0.042031
C	-2.063440	1.851590	-0.609658
C	-4.772810	0.488343	0.138400
C	-5.912328	-0.056465	0.576701
C	-7.165099	0.719580	0.789881
H	3.539490	0.649420	-1.291627
H	1.983087	0.002503	1.290982
H	2.452963	2.850332	2.248121
H	3.462761	1.424108	2.448379
H	4.141040	2.893685	1.749546
H	2.276518	2.689182	-1.523703
H	1.563990	3.485587	-0.120268
H	3.265183	3.718914	-0.503504
H	5.237170	0.477808	1.141638
H	-1.028035	-0.623201	-1.765262
H	5.803356	-2.871569	1.481239
H	6.826118	-2.392173	0.144597
H	6.648700	-1.321855	1.537768
H	4.786111	-2.525054	-1.580890
H	3.893726	-3.182284	-0.227688
H	3.261341	-1.785248	-1.098111
H	-1.397575	-2.208339	0.745161
H	-1.647130	-2.748213	-0.913641
H	-1.668409	2.045893	-1.609391
H	-1.302446	2.188465	0.098773
H	-2.942881	2.474821	-0.465291
H	-4.775777	1.554918	-0.066819
H	-5.963961	-1.113951	0.803230
H	-7.980296	0.318731	0.182305
H	-7.496790	0.648024	1.828827
H	-7.045354	1.774893	0.543746

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	1.429552
O1	C10	1.337180
O2	C10	1.208617
O3	C18	1.211815
C4	C6	1.523167
C4	C7	1.509584
C4	C8	1.509391
C4	C5	1.488606
C5	C6	1.520402
C5	H23	1.087157
C5	C9	1.485181
C6	H24	1.084009
C6	C10	1.471871
C7	H27	1.092142
C7	H26	1.090076
C7	H25	1.091726
C8	H29	1.092029
C8	H30	1.092008
C8	H28	1.087661
C9	H31	1.086314
C9	C11	1.335815
C11	C13	1.497794
C11	C14	1.497508
C12	H32	1.092912
C12	C15	1.517906
C12	C16	1.506199
C13	H33	1.093307
C13	H35	1.090091
C13	H34	1.093421
C14	H36	1.093648
C14	H38	1.089063
C14	H37	1.093034
C15	C18	1.510062
C15	H40	1.089875
C15	H39	1.093397
C16	C19	1.482350
C16	C17	1.352060
C17	C18	1.477383
C17	C20	1.454811
C19	H41	1.092369
C19	H43	1.087509
C19	H42	1.092919
C20	H44	1.086143
C20	C21	1.336946
C21	H45	1.082709
C21	C22	1.489002
C22	H46	1.092874
C22	H48	1.090232
C22	H47	1.092954

Solvation input


CPCM Dielectric	-0.02617747Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43587598	Eh
Nuclear Repulsion	1773.80095338	Eh
Electronic Energy	-2739.23682936	Eh
One Electron Energy	-4833.93937378	Eh
Two Electron Energy	2094.70254442	Eh
Potential Energy	-1926.42416722	Eh
Kinetic Energy	960.98829123	Eh
Virial Ratio	2.00462814
Dispersion correction	-0.021790819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.99606	-13.76879	1.22727
y	8.27180	-7.03655	1.23524
z	5.00298	-4.35170	0.65128
μ [Debye]			4.72541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43587598	Eh
Final Single Point Energy	-965.4576668
CPCM Dielectric	-0.02617747	Eh
Nuclear Repulsion	1773.80095338	Eh
Dispersion correction	-0.021790819	Eh

Report data

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