Allethrin_CONF217_octanol

Title:	Allethrin_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453332
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_CONF217_octanol
O	-0.006242	1.541748	-0.623868
O	0.210158	-0.679872	-0.491217
O	4.458735	0.134571	-1.198941
C	-2.571551	-0.641298	-1.949195
C	-2.759998	-0.900132	-0.495922
C	-1.930129	0.295294	-0.933597
C	-1.718480	-1.584527	-2.761154
C	-3.708237	-0.043381	-2.743166
C	-4.054602	-0.685166	0.200489
C	-0.482777	0.294104	-0.667269
C	-4.176919	-0.352567	1.488276
C	1.384146	1.756442	-0.377130
C	-5.519531	-0.179127	2.129671
C	-3.005310	-0.121039	2.392004
C	2.333286	1.273421	-1.468930
C	1.894730	1.131554	0.897715
C	3.084054	0.537807	0.712508
C	3.441530	0.579262	-0.709855
C	1.127769	1.263145	2.160449
C	3.943875	-0.171694	1.708552
C	3.662349	-1.646521	1.673815
C	4.515552	-2.569113	1.248386
H	-2.157016	-1.716877	-0.105729
H	-2.403395	1.266518	-0.844282
H	-2.349212	-2.352853	-3.212104
H	-1.214283	-1.057087	-3.573383
H	-0.961397	-2.094010	-2.170201
H	-3.329226	0.457060	-3.636201
H	-4.397892	-0.823302	-3.073065
H	-4.281920	0.689481	-2.175645
H	-4.958109	-0.838157	-0.383354
H	1.444611	2.842357	-0.274044
H	-5.645620	-0.866564	2.970283
H	-5.630630	0.829059	2.537798
H	-6.336996	-0.350741	1.429391
H	-2.044753	-0.260956	1.898660
H	-3.027234	0.892630	2.801422
H	-3.039771	-0.798431	3.249483
H	2.733600	2.091132	-2.069265
H	1.865460	0.569881	-2.159246
H	1.747133	1.082753	3.036480
H	0.309579	0.539675	2.192085
H	0.678121	2.252076	2.252575
H	4.997609	0.013318	1.488013
H	3.753803	0.216191	2.712183
H	2.670440	-1.942811	2.003643
H	4.248282	-3.618256	1.232205
H	5.510376	-2.315035	0.901357

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	1.336258
O1	C12	1.428339
O2	C10	1.208215
O3	C18	1.213120
C4	C5	1.488123
C4	C7	1.508870
C4	C6	1.523176
C4	C8	1.509950
C5	C9	1.485664
C5	H23	1.087617
C5	C6	1.519633
C6	C10	1.471652
C6	H24	1.084082
C7	H26	1.091844
C7	H27	1.087186
C7	H25	1.091560
C8	H28	1.091605
C8	H30	1.090082
C8	H29	1.092124
C9	C11	1.335657
C9	H31	1.086556
C11	C13	1.498024
C11	C14	1.497664
C12	H32	1.092472
C12	C16	1.508778
C12	C15	1.525190
C13	H35	1.089997
C13	H34	1.093320
C13	H33	1.093205
C14	H37	1.093448
C14	H36	1.088869
C14	H38	1.093306
C15	H39	1.090552
C15	C18	1.512037
C15	H40	1.091039
C16	C19	1.483254
C16	C17	1.342136
C17	C20	1.494921
C17	C18	1.467182
C19	H42	1.092632
C19	H43	1.090255
C19	H41	1.087926
C20	H45	1.092638
C20	H44	1.092347
C20	C21	1.501858
C21	C22	1.326696
C21	H46	1.086489
C22	H47	1.082772
C22	H48	1.083817

Solvation input


CPCM Dielectric	-0.03141142Eh
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	-965.42509661	Eh
Nuclear Repulsion	1847.30553662	Eh
Electronic Energy	-2812.73063323	Eh
One Electron Energy	-4981.37022153	Eh
Two Electron Energy	2168.63958830	Eh
Potential Energy	-1926.43166711	Eh
Kinetic Energy	961.00657050	Eh
Virial Ratio	2.00459781
Dispersion correction	-0.024369280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.24479	17.81486	-2.42992
y	-4.09646	5.66096	1.56450
z	6.54746	-5.44717	1.10030
μ [Debye]			7.86022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42509661	Eh
Final Single Point Energy	-965.44946589
CPCM Dielectric	-0.03141142	Eh
Nuclear Repulsion	1847.30553662	Eh
Dispersion correction	-0.024369280	Eh

Report data

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