Allethrin_RR_CONF232_octanol

Title:	Allethrin_RR_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453530
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_CONF232_octanol
O	0.051697	-0.918765	0.126511
O	0.782865	-2.923658	0.771678
O	-4.312561	-0.949048	1.707287
C	2.572567	0.004542	1.734447
C	2.669168	0.265722	0.258819
C	2.314183	-1.123627	0.751043
C	3.830029	-0.119874	2.560760
C	1.429261	0.628567	2.497819
C	3.947567	0.469039	-0.448788
C	0.993017	-1.752290	0.559407
C	4.149054	1.367870	-1.417245
C	-1.264693	-1.440714	-0.074278
C	5.475705	1.484565	-2.102845
C	3.076838	2.313767	-1.892620
C	-2.051574	-1.669362	1.207837
C	-2.037438	-0.401940	-0.840180
C	-3.211992	-0.112230	-0.245651
C	-3.338006	-0.909025	0.988407
C	-1.495884	0.117753	-2.118447
C	-4.289424	0.769413	-0.672048
C	-4.150958	1.904175	-1.361319
C	-5.286600	2.770552	-1.782277
H	1.835509	0.833929	-0.139249
H	3.109480	-1.860486	0.709674
H	3.626306	-0.666940	3.483528
H	4.630039	-0.645763	2.041290
H	4.206629	0.866876	2.838685
H	0.557226	0.833221	1.879865
H	1.114114	-0.010602	3.325830
H	1.750357	1.580175	2.926107
H	4.772294	-0.179072	-0.167335
H	-1.199260	-2.354304	-0.673563
H	5.891793	2.489489	-1.989926
H	6.205402	0.772668	-1.716260
H	5.376430	1.313623	-3.178516
H	2.712480	2.958585	-1.090594
H	3.447104	2.965517	-2.683843
H	2.210262	1.784293	-2.294714
H	-1.538670	-1.252871	2.078941
H	-2.246935	-2.721212	1.416245
H	-0.859239	0.989491	-1.949936
H	-2.290238	0.426867	-2.797472
H	-0.882203	-0.631834	-2.618637
H	-5.287822	0.468238	-0.366417
H	-3.159401	2.255068	-1.628888
H	-6.247675	2.372445	-1.457894
H	-5.180548	3.779536	-1.377575
H	-5.313125	2.877634	-2.869068

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	1.329754
O1	C12	1.430255
O2	C10	1.208853
O3	C18	1.211671
C4	C8	1.509733
C4	C7	1.509796
C4	C5	1.501674
C4	C6	1.518753
C5	C6	1.516110
C5	C9	1.475246
C5	H23	1.084576
C6	C10	1.475609
C6	H24	1.084975
C7	H25	1.091918
C7	H26	1.089231
C7	H27	1.092129
C8	H29	1.092455
C8	H30	1.091829
C8	H28	1.088207
C9	H31	1.086019
C9	C11	1.336564
C11	C14	1.506768
C11	C13	1.497888
C12	H32	1.094564
C12	C16	1.504258
C12	C15	1.521605
C13	H34	1.090277
C13	H35	1.093684
C13	H33	1.093505
C14	H36	1.091693
C14	H37	1.089912
C14	H38	1.092235
C15	H40	1.089949
C15	H39	1.093324
C15	C18	1.510354
C16	C19	1.482339
C16	C17	1.347952
C17	C18	1.474334
C17	C20	1.456011
C19	H41	1.092538
C19	H42	1.089782
C19	H43	1.090264
C20	C21	1.334898
C20	H44	1.086699
C21	H45	1.085313
C21	C22	1.489126
C22	H46	1.089669
C22	H48	1.092376
C22	H47	1.092282

Solvation input


CPCM Dielectric	-0.03044107Eh
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	-965.43420509	Eh
Nuclear Repulsion	1804.78814813	Eh
Electronic Energy	-2770.22235322	Eh
One Electron Energy	-4895.38623388	Eh
Two Electron Energy	2125.16388066	Eh
Potential Energy	-1926.43735052	Eh
Kinetic Energy	961.00314543	Eh
Virial Ratio	2.00461087
Dispersion correction	-0.022519220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98239	-14.47008	1.51231
y	18.17845	-16.33438	1.84407
z	-8.11385	6.36859	-1.74526
μ [Debye]			7.51169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43420509	Eh
Final Single Point Energy	-965.45672431
CPCM Dielectric	-0.03044107	Eh
Nuclear Repulsion	1804.78814813	Eh
Dispersion correction	-0.022519220	Eh

Report data

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