Allethrin_RS_CONF224_octanol

Title:	Allethrin_RS_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453733
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_RS_CONF224_octanol
O	0.168210	1.006110	0.411851
O	0.592298	2.262053	2.209698
O	-3.496612	0.425048	-2.215891
C	3.221440	0.997430	0.083492
C	2.817221	-0.320351	0.662931
C	2.343661	0.959947	1.328523
C	2.669042	1.461291	-1.242343
C	4.638786	1.462672	0.318246
C	1.908167	-1.288943	-0.006133
C	0.961719	1.472835	1.370643
C	2.221303	-1.990018	-1.098835
C	-1.182697	1.472013	0.306376
C	3.523533	-1.861025	-1.827857
C	1.267137	-2.985679	-1.684805
C	-1.595261	1.497636	-1.158860
C	-2.123991	0.488901	0.960050
C	-3.055395	0.043495	0.102697
C	-2.822374	0.619161	-1.226982
C	-1.970408	0.111753	2.385972
C	-4.142545	-0.941000	0.363152
C	-3.702261	-2.375007	0.275225
C	-2.465476	-2.808408	0.063383
H	3.594943	-0.800070	1.254445
H	2.863057	1.216196	2.244946
H	2.517053	2.542829	-1.244022
H	3.387945	1.236310	-2.032425
H	1.731011	0.987490	-1.518509
H	5.305235	1.065162	-0.450338
H	4.704812	2.551932	0.279661
H	5.021737	1.141337	1.287641
H	0.951397	-1.484278	0.468253
H	-1.274111	2.455412	0.772343
H	4.207848	-1.150040	-1.368469
H	3.362281	-1.553689	-2.864506
H	4.030845	-2.828682	-1.871855
H	0.335970	-3.046283	-1.121357
H	1.708410	-3.985079	-1.716091
H	1.018454	-2.726913	-2.717564
H	-0.817863	1.086159	-1.806733
H	-1.819508	2.502311	-1.519852
H	-1.930378	0.996688	3.023127
H	-2.782654	-0.525322	2.730285
H	-1.037498	-0.435462	2.544345
H	-4.960684	-0.782456	-0.345436
H	-4.582632	-0.773633	1.350622
H	-4.498651	-3.101801	0.407518
H	-2.251306	-3.868801	0.018287
H	-1.626333	-2.137178	-0.079721

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	1.432878
O1	C10	1.329199
O2	C10	1.209690
O3	C18	1.212525
C4	C6	1.523812
C4	C8	1.510109
C4	C7	1.509354
C4	C5	1.495222
C5	C6	1.518695
C5	H23	1.088518
C5	C9	1.487345
C6	C10	1.474650
C6	H24	1.084097
C7	H26	1.091635
C7	H25	1.092167
C7	H27	1.086581
C8	H29	1.091941
C8	H30	1.090704
C8	H28	1.092195
C9	H31	1.085637
C9	C11	1.335499
C11	C14	1.498377
C11	C13	1.497970
C12	H32	1.092042
C12	C16	1.509912
C12	C15	1.522426
C13	H34	1.093206
C13	H35	1.093463
C13	H33	1.088496
C14	H38	1.093341
C14	H37	1.092932
C14	H36	1.090054
C15	H40	1.090859
C15	H39	1.092429
C15	C18	1.510684
C16	C19	1.482930
C16	C17	1.341996
C17	C20	1.489618
C17	C18	1.467561
C19	H41	1.091182
C19	H43	1.093091
C19	H42	1.088191
C20	C21	1.502650
C20	H45	1.093977
C20	H44	1.093885
C21	H46	1.086263
C21	C22	1.327536
C22	H47	1.082745
C22	H48	1.084062

Solvation input


CPCM Dielectric	-0.02992200Eh
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	-965.42170854	Eh
Nuclear Repulsion	1897.92790750	Eh
Electronic Energy	-2863.34961604	Eh
One Electron Energy	-5081.81864944	Eh
Two Electron Energy	2218.46903340	Eh
Potential Energy	-1926.41309576	Eh
Kinetic Energy	960.99138722	Eh
Virial Ratio	2.00461016
Dispersion correction	-0.027272802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.76000	-14.46360	1.29640
y	-10.63594	10.07138	-0.56456
z	-4.15690	4.76357	0.60667
μ [Debye]			3.91092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42170854	Eh
Final Single Point Energy	-965.44898134
CPCM Dielectric	-0.029922	Eh
Nuclear Repulsion	1897.9279075	Eh
Dispersion correction	-0.027272802	Eh

Report data

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