Allethrin_CONF190_octanol

Title:	Allethrin_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453320
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_CONF190_octanol
O	0.298282	-0.408164	0.556655
O	-1.000563	0.486427	2.137426
O	3.594278	2.770614	0.071398
C	-3.071567	-1.594177	0.911057
C	-3.393303	-0.201641	0.489887
C	-1.980298	-0.717249	0.311440
C	-3.063082	-1.922934	2.383483
C	-3.506688	-2.748187	0.041488
C	-4.228592	0.108327	-0.700223
C	-0.886177	-0.149187	1.115861
C	-4.016501	1.129614	-1.533927
C	1.463649	0.124705	1.190690
C	-4.922141	1.390923	-2.698335
C	-2.874035	2.087758	-1.390576
C	1.652657	1.621577	0.968377
C	2.654081	-0.524209	0.537185
C	3.541080	0.382058	0.098083
C	3.022281	1.734883	0.336616
C	2.750847	-2.001087	0.458297
C	4.852378	0.131809	-0.578777
C	4.667521	-0.147802	-2.041439
C	5.036707	-1.271971	-2.642288
H	-3.496699	0.496982	1.317455
H	-1.691994	-0.984531	-0.699136
H	-2.831661	-1.064328	3.010493
H	-4.048457	-2.286092	2.682715
H	-2.342205	-2.710873	2.610989
H	-2.864657	-3.615158	0.208073
H	-4.529672	-3.048207	0.277512
H	-3.466628	-2.509119	-1.021145
H	-5.088488	-0.533339	-0.873372
H	1.445281	-0.127769	2.254934
H	-5.379678	2.381032	-2.624456
H	-4.364664	1.379025	-3.638735
H	-5.723515	0.655729	-2.772193
H	-3.234506	3.119908	-1.396974
H	-2.298994	1.944582	-0.477233
H	-2.185588	1.999103	-2.236244
H	1.603202	2.203551	1.888870
H	0.903920	2.028794	0.283978
H	2.454533	-2.463496	1.401328
H	3.755505	-2.336632	0.209581
H	2.074922	-2.389906	-0.307062
H	5.487629	1.013398	-0.453444
H	5.371936	-0.703295	-0.104311
H	4.190384	0.638413	-2.620175
H	4.882095	-1.421394	-3.703403
H	5.519226	-2.079977	-2.103256

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	1.335187
O1	C12	1.429696
O2	C10	1.208588
O3	C18	1.212543
C4	C5	1.489985
C4	C6	1.522961
C4	C7	1.508705
C4	C8	1.509046
C5	H23	1.087949
C5	C9	1.486657
C5	C6	1.514687
C6	H24	1.084354
C6	C10	1.472035
C7	H25	1.088072
C7	H27	1.091911
C7	H26	1.091965
C8	H30	1.089930
C8	H29	1.091886
C8	H28	1.091601
C9	C11	1.335317
C9	H31	1.086801
C11	C14	1.497938
C11	C13	1.498103
C12	H32	1.093936
C12	C15	1.525048
C12	C16	1.505087
C13	H34	1.093286
C13	H33	1.093213
C13	H35	1.090030
C14	H36	1.093304
C14	H37	1.088746
C14	H38	1.094063
C15	H40	1.093085
C15	H39	1.090159
C15	C18	1.512557
C16	C19	1.482146
C16	C17	1.341975
C17	C20	1.496752
C17	C18	1.468396
C19	H42	1.088020
C19	H41	1.091298
C19	H43	1.092625
C20	C21	1.500578
C20	H44	1.093824
C20	H45	1.091997
C21	H46	1.086614
C21	C22	1.327055
C22	H48	1.084552
C22	H47	1.082681

Solvation input


CPCM Dielectric	-0.02825787Eh
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	-965.42925736	Eh
Nuclear Repulsion	1801.07705939	Eh
Electronic Energy	-2766.50631674	Eh
One Electron Energy	-4888.29311763	Eh
Two Electron Energy	2121.78680089	Eh
Potential Energy	-1926.42289685	Eh
Kinetic Energy	960.99363949	Eh
Virial Ratio	2.00461566
Dispersion correction	-0.022865613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04920	14.28843	-0.76077
y	-10.07129	7.83715	-2.23414
z	-8.48418	8.03061	-0.45357
μ [Debye]			6.10871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42925736	Eh
Final Single Point Energy	-965.45212297
CPCM Dielectric	-0.02825787	Eh
Nuclear Repulsion	1801.07705939	Eh
Dispersion correction	-0.022865613	Eh

Report data

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